Basic analysis of ligands
writ3it
10 grudnia, 2018
1 Summary
1.1 Dataset
Master dataset contains 591043 records. First record is a header. Each next row contains description of ligand computed from PDB database. Contains ligands queried and described in the Kowiel et al. paper “Automatic recognition of ligands in electron density by machine learning methods”.
Download all_summary.7z
1.1.1 Smaller dataset
If you would like to test code on smaller piece you can create it quickly with code:
#replace 100K with any number of rows
head -n 100K data/all_summary.csv > data/big_summary.csvThis report is created with parameterized Rmarkdown doc. When isSample=true for rendering will be used first 2K rows.
1.2 Analysis
Description of ligand contains few diffrent datatypes. These are mainly numbers like descriptive statistics of geometry. Because each ligand has diffrend shape some statistics don’t appear. Some attributes contains data packed at JSON format. res_name attribute contains target class which is ligand name. Description of geometry need some knowladge about crystallography and PDB data formats. My knowladge is little so analysis isn’t big succes, but example of work with R machine learning and analysis tools.
1.2.1 Data
1.3 Rendering
Report rendering command:
export RSTUDIO_PANDOC=/usr/lib/rstudio/bin/pandoc
Rscript src/build.r2 Analysis
2.1 Used R libraries
- psych - nice, describe function
- ggplot2 - usefull api to create plots
- plotly - ggplot2 is good but plotly plots are more interactive and flexy
- dplyr - human-friendly data processing api
- friendlyeval - dynamic (by string) column selection while dlypr processing
- reshape2 - very usefull melt function
- DT - “DataTable” widget which makes tables powerfull
- archive - for 7z extraction
- grid,gridExtra - for plot grid
- caret - ML library, need dependencies = ‘obliqueRF’,‘logicFS’
2.2 Initialization code
For the repeatability of the analysis
set.seed(23) 2.3 Data loading
2.3.1 Downloading dataset
First step is download dataset. It’s large so will be “cached” to use in fututre.
tempFilePath <- paste(working_dir,"/../data/temp.7z",sep='')
dataFilePath <- paste(working_dir,"/../data/",params$csv_name,".csv",sep='')
if (!file.exists(dataFilePath)){
message("Downloading data from: ",params$source_url);
download.file(params$source_url,tempFilePath)
archive_extract(tempFilePath,"./data");
if (!file.exists(dataFilePath)){
stop("Data file not found");
}
} else {
message("Data was downloaded previously. Be careful!")
}## Data was downloaded previously. Be careful!2.3.2 Reading sample data
Next, load data to memory. In next code examples data will be sotred at data variable.
#number of rows
sampleRowsNo <- 2000
targetRowsNo <- 600000
# heuristic of attributes datatypes, this increase performance of main data loading
sample <- read.table(dataFilePath, nrows=sampleRowsNo, sep = ";", header = TRUE, na.strings = "nan", quote = "'", )
classes <- sapply(sample,class)
# need some correction in datatypes list
classes <- ifelse(classes == "integer","numeric",classes)
classes["res_id"]<-"character"
# if should be, load all data
if (!params$isSample){
sample <-read.table(dataFilePath, header = TRUE, nrows=targetRowsNo, sep = ";", quote = "'", colClasses=classes, na.strings = "nan", comment.char = "")
}
# will be usefull
attrib.classes <- classes2.3.3 Dataset attributes lists
For next parts necessary is to define some information about data, attributes and paramteres.
# number of most frequently ligands which will be analized
noTopClasses <- 50
# target class for classification
attrib.target_class <- "res_name"
# target attributes for regression
attrib.reg.targets <- c("dict_atom_non_h_count","dict_atom_non_h_electron_sum")
#all attributes
attrib.all <- colnames(data)
#"local" attributes
attrib.local <- c( attrib.all[ grepl("local_res_", attrib.all)],'local_cut_by_mainchain_volume','local_near_cut_count_C','local_near_cut_count_other','local_near_cut_count_S','local_near_cut_count_O','local_near_cut_count_N')
# dict_atom attribs
attrib.dict <- attrib.all[grepl("dict_atom_", attrib.all)]
# parts
attrib.part <- attrib.all[grepl("part_",attrib.all)]
# parts_01
attrib.part_01 <- attrib.all[grepl("part_01_",attrib.all)]
# skeleton
attrib.skeleton <- attrib.all[grepl("skeleton_",attrib.all)]
# resolution
attrib.res <- "resolution"
# params
attrib.params <- c("fo_col","fc_col","weight_col","grid_space","solvent_radius","solvent_opening_radius")
# uknown columns
attrib.unknown <- c("blob_coverage","blob_volume_coverage_second","resolution_max_limit","FoFc_square_std","res_coverage","res_volume_coverage","FoFc_mean","FoFc_min","blob_volume_coverage","res_volume_coverage_second","FoFc_std","FoFc_max","resolution")
# illegal attribs for classifications
attrib.illegal <- c(c(
"title",
"pdb_code",
"res_name",
"res_id",
"chain_id",
"weight_col", #is na!
"skeleton_data"
),
attrib.unknown,
attrib.params
)
# attribs for experiments
attrib.exp_01 <- c("local_res_atom_non_h_count","local_res_atom_non_h_electron_sum")
attrib.exp_02 <- c("local_res_atom_non_h_count","dict_atom_non_h_count","dict_atom_non_h_electron_sum","local_res_atom_non_h_electron_sum")
# illegal attributes but needed
attrib.trusted <- c(attrib.exp_01 , attrib.part_01,attrib.exp_02)
# legal attributes
attrib.legal<-c(attrib.trusted,setdiff(attrib.all, c(attrib.illegal,attrib.local, attrib.dict)))
# legal numeric attributes
.types <- attrib.classes[attrib.legal]
attrib.legal.numeric <- names(.types)[.types=="numeric"]
# shape attributes
attrib.part.shape <- attrib.legal[grepl("_shape_",attrib.legal)]
# density attributes
attrib.part.density <- attrib.legal[grepl("_density_",attrib.legal)]
# excluded ligands
excluded_names <- c("UNK", "UNX", "UNL", "DUM", "N", "BLOB", "ALA", "ARG", "ASN", "ASP", "CYS", "GLN", "GLU", "GLY", "HIS", "ILE", "LEU", "LYS", "MET", "MSE", "PHE", "PRO", "SEC", "SER", "THR", "TRP", "TYR", "VAL", "DA", "DG", "DT", "DC", "DU", "A", "G", "T", "C", "U", "HOH", "H20", "WAT");2.4 Data cleansing
2.4.1 Remove unnecesary ligands (project requirement)
data <- data %>%
filter(!res_name %in% excluded_names) %>%
filter(!is.na(res_name))2.4.2 Find empty numeric attributes
Some empty data should be presented in part_01 charts, so it will be removed in future.
# list empty attributes
stats <- data %>% select(attrib.legal.numeric) %>% summarise_all(funs(min,max))
attrib.empty <- lapply(attrib.legal,function(col){
.max <- stats[1,paste(col,"_max",sep="")]
.min <- stats[1,paste(col,"_min",sep="")]
if (is.na(.max) || is.na(.min) || .max == .min){
return (col)
}
return ()
})
attrib.empty[sapply(attrib.empty,is.null)]<-NULL2.4.3 Filling data na with means
#calculate means
replacements <<- data %>%
select(c(attrib.legal,attrib.target_class),-c("skeleton_data")) %>%
na.omit %>%
group_by(!!treat_string_as_col(attrib.target_class)) %>%
summarize_all(funs(mean))
ids <- data[,attrib.target_class]
# fill NA with means
for (col in colnames(replacements)){
column<-data[,col]
badidx <- is.na(column)
if (sum(badidx)==0){
next
}
bad_ids <- data.frame(ids[badidx])
colnames(bad_ids)<-c(attrib.target_class)
vals <- data.frame(bad_ids) %>% left_join(replacements, by = attrib.target_class) %>% select(!!treat_string_as_col(col))
new_vals <- unlist(vals, use.names = FALSE)
data[badidx,col] <- new_vals
}
# replace other na
data <- data %>% replace(is.na(.),0)2.4.4 Limit data with legal attribs
data <- data %>% select_(.dots=c(attrib.target_class, attrib.legal))2.5 Dataset description
2.5.1 Size of dataset
## [1] "Number of rows: 1998"## [1] "Number of attributes: 371"## [1] "Number of legal attributes: 478"## [1] "Number of legal numeric attributes: 370"2.5.2 Attributes
## vars n mean sd
## res_name* 1 1998 1.618000e+02 7.351000e+01
## local_res_atom_non_h_count 2 1998 1.378000e+01 1.427000e+01
## local_res_atom_non_h_electron_sum 3 1998 1.031500e+02 9.541000e+01
## part_01_shape_segments_count 4 1998 3.272300e+02 1.824950e+03
## part_01_density_segments_count 5 1998 3.272300e+02 1.824950e+03
## part_01_volume 6 1998 2.624000e+01 3.758000e+01
## part_01_electrons 7 1998 1.583000e+01 2.242000e+01
## part_01_mean 8 1998 6.400000e-01 4.400000e-01
## part_01_std 9 1998 2.000000e-01 3.500000e-01
## part_01_max 10 1998 1.360000e+00 1.760000e+00
## part_01_max_over_std 11 1998 1.022000e+01 8.640000e+00
## part_01_skewness 12 1998 2.100000e-01 3.900000e-01
## part_01_parts 13 1998 1.270000e+00 8.500000e-01
## part_01_shape_O3 14 1998 1.214162e+06 3.865858e+06
## part_01_shape_O4 15 1998 2.363075e+12 1.409866e+13
## part_01_shape_O5 16 1998 1.451112e+18 1.205706e+19
## part_01_shape_FL 17 1998 1.746548e+15 1.312436e+16
## part_01_shape_O3_norm 18 1998 5.200000e-01 3.800000e-01
## part_01_shape_O4_norm 19 1998 7.000000e-02 9.000000e-02
## part_01_shape_O5_norm 20 1998 0.000000e+00 0.000000e+00
## part_01_shape_FL_norm 21 1998 1.300000e-01 9.100000e-01
## part_01_shape_I1 22 1998 1.339744e+09 7.089736e+09
## part_01_shape_I2 23 1998 3.478736e+18 4.166063e+19
## part_01_shape_I3 24 1998 3.905186e+19 3.760827e+20
## part_01_shape_I4 25 1998 1.114651e+15 9.072604e+15
## part_01_shape_I5 26 1998 6.933856e+14 6.774604e+15
## part_01_shape_I6 27 1998 1.735989e+16 1.462103e+17
## part_01_shape_I1_norm 28 1998 6.900000e-01 1.390000e+00
## part_01_shape_I2_norm 29 1998 1.500000e-01 9.800000e-01
## part_01_shape_I3_norm 30 1998 1.880000e+00 1.560000e+01
## part_01_shape_I4_norm 31 1998 1.000000e-01 8.900000e-01
## part_01_shape_I5_norm 32 1998 9.000000e-02 8.900000e-01
## part_01_shape_I6_norm 33 1998 5.200000e-01 2.410000e+00
## part_01_shape_M000 34 1998 3.305460e+03 4.689680e+03
## part_01_shape_CI 35 1998 -5.000000e-02 4.730000e+00
## part_01_shape_E3_E1 36 1998 2.600000e-01 2.100000e-01
## part_01_shape_E2_E1 37 1998 4.400000e-01 2.500000e-01
## part_01_shape_E3_E2 38 1998 5.600000e-01 2.400000e-01
## part_01_shape_sqrt_E1 39 1998 7.530000e+00 5.920000e+00
## part_01_shape_sqrt_E2 40 1998 4.140000e+00 2.690000e+00
## part_01_shape_sqrt_E3 41 1998 2.710000e+00 1.370000e+00
## part_01_density_O3 42 1998 6.662733e+05 2.164257e+06
## part_01_density_O4 43 1998 7.280237e+11 4.269001e+12
## part_01_density_O5 44 1998 2.431407e+17 1.900021e+18
## part_01_density_FL 45 1998 5.986091e+14 4.305523e+15
## part_01_density_O3_norm 46 1998 7.500000e-01 6.000000e-01
## part_01_density_O4_norm 47 1998 1.400000e-01 2.100000e-01
## part_01_density_O5_norm 48 1998 1.000000e-02 2.000000e-02
## part_01_density_FL_norm 49 1998 5.700000e-01 5.800000e+00
## part_01_density_I1 50 1998 7.349638e+08 3.962633e+09
## part_01_density_I2 51 1998 9.488806e+17 9.828102e+18
## part_01_density_I3 52 1998 1.226171e+19 1.187948e+20
## part_01_density_I4 53 1998 4.053431e+14 3.270031e+15
## part_01_density_I5 54 1998 2.764992e+14 2.765489e+15
## part_01_density_I6 55 1998 5.538139e+15 4.847401e+16
## part_01_density_I1_norm 56 1998 1.630000e+00 4.470000e+00
## part_01_density_I2_norm 57 1998 1.070000e+00 1.459000e+01
## part_01_density_I3_norm 58 1998 1.916000e+01 2.577800e+02
## part_01_density_I4_norm 59 1998 5.100000e-01 5.640000e+00
## part_01_density_I5_norm 60 1998 4.800000e-01 5.540000e+00
## part_01_density_I6_norm 61 1998 2.290000e+00 1.668000e+01
## part_01_density_M000 62 1998 1.991100e+03 2.799320e+03
## part_01_density_CI 63 1998 -2.000000e-02 5.370000e+00
## part_01_density_E3_E1 64 1998 2.600000e-01 2.100000e-01
## part_01_density_E2_E1 65 1998 4.400000e-01 2.600000e-01
## part_01_density_E3_E2 66 1998 5.600000e-01 2.400000e-01
## part_01_density_sqrt_E1 67 1998 7.230000e+00 5.780000e+00
## part_01_density_sqrt_E2 68 1998 3.950000e+00 2.590000e+00
## part_01_density_sqrt_E3 69 1998 2.580000e+00 1.290000e+00
## part_01_shape_Z_7_3 70 1998 3.717000e+01 3.388000e+01
## part_01_shape_Z_0_0 71 1998 2.323000e+01 1.577000e+01
## part_01_shape_Z_7_0 72 1998 1.664000e+01 1.567000e+01
## part_01_shape_Z_7_1 73 1998 2.594000e+01 2.414000e+01
## part_01_shape_Z_3_0 74 1998 1.359000e+01 1.176000e+01
## part_01_shape_Z_5_2 75 1998 3.138000e+01 2.703000e+01
## part_01_shape_Z_6_1 76 1998 2.839000e+01 2.660000e+01
## part_01_shape_Z_3_1 77 1998 2.188000e+01 1.749000e+01
## part_01_shape_Z_6_0 78 1998 1.390000e+01 1.353000e+01
## part_01_shape_Z_2_1 79 1998 3.369000e+01 2.553000e+01
## part_01_shape_Z_6_3 80 1998 4.155000e+01 3.817000e+01
## part_01_shape_Z_2_0 81 1998 2.485000e+01 1.825000e+01
## part_01_shape_Z_6_2 82 1998 3.739000e+01 3.494000e+01
## part_01_shape_Z_5_0 83 1998 1.681000e+01 1.560000e+01
## part_01_shape_Z_5_1 84 1998 2.592000e+01 2.279000e+01
## part_01_shape_Z_4_2 85 1998 3.852000e+01 3.319000e+01
## part_01_shape_Z_1_0 86 1998 1.530000e+00 3.000000e-01
## part_01_shape_Z_4_1 87 1998 3.292000e+01 2.888000e+01
## part_01_shape_Z_7_2 88 1998 3.300000e+01 3.063000e+01
## part_01_shape_Z_4_0 89 1998 1.832000e+01 1.643000e+01
## part_01_density_Z_7_3 90 1998 2.900000e+01 2.714000e+01
## part_01_density_Z_0_0 91 1998 1.784000e+01 1.251000e+01
## part_01_density_Z_7_0 92 1998 1.490000e+01 1.362000e+01
## part_01_density_Z_7_1 93 1998 2.162000e+01 2.019000e+01
## part_01_density_Z_3_0 94 1998 1.076000e+01 9.330000e+00
## part_01_density_Z_5_2 95 1998 2.417000e+01 2.130000e+01
## part_01_density_Z_6_1 96 1998 2.304000e+01 2.233000e+01
## part_01_density_Z_3_1 97 1998 1.634000e+01 1.351000e+01
## part_01_density_Z_6_0 98 1998 1.227000e+01 1.285000e+01
## part_01_density_Z_2_1 99 1998 2.599000e+01 1.975000e+01
## part_01_density_Z_6_3 100 1998 3.191000e+01 3.036000e+01
## part_01_density_Z_2_0 101 1998 2.012000e+01 1.482000e+01
## part_01_density_Z_6_2 102 1998 2.924000e+01 2.816000e+01
## part_01_density_Z_5_0 103 1998 1.433000e+01 1.298000e+01
## part_01_density_Z_5_1 104 1998 2.067000e+01 1.833000e+01
## part_01_density_Z_4_2 105 1998 2.972000e+01 2.583000e+01
## part_01_density_Z_1_0 106 1998 1.520000e+00 3.100000e-01
## part_01_density_Z_4_1 107 1998 2.609000e+01 2.283000e+01
## part_01_density_Z_7_2 108 1998 2.640000e+01 2.492000e+01
## part_01_density_Z_4_0 109 1998 1.589000e+01 1.421000e+01
## dict_atom_non_h_count 110 1998 1.387000e+01 1.461000e+01
## dict_atom_non_h_electron_sum 111 1998 1.038700e+02 9.761000e+01
## skeleton_cycle_4 112 1998 1.130000e+00 2.188000e+01
## skeleton_diameter 113 1998 2.479000e+01 3.046000e+01
## skeleton_cycle_6 114 1998 4.000000e-02 9.600000e-01
## skeleton_cycle_7 115 1998 3.000000e-02 5.900000e-01
## skeleton_closeness_006_008 116 1998 2.280000e+00 1.296000e+01
## skeleton_closeness_002_004 117 1998 3.000000e-02 6.600000e-01
## skeleton_cycle_3 118 1998 3.400000e-01 7.510000e+00
## skeleton_avg_degree 119 1998 1.570000e+00 6.600000e-01
## skeleton_closeness_004_006 120 1998 7.700000e-01 8.180000e+00
## skeleton_closeness_010_012 121 1998 3.490000e+00 1.081000e+01
## skeleton_closeness_012_014 122 1998 3.530000e+00 1.036000e+01
## skeleton_edges 123 1998 3.874000e+01 8.947000e+01
## skeleton_radius 124 1998 1.270000e+01 1.527000e+01
## skeleton_cycle_8_plus 125 1998 7.700000e-01 1.555000e+01
## skeleton_closeness_020_030 126 1998 5.760000e+00 1.218000e+01
## skeleton_deg_5_plus 127 1998 1.040000e+00 2.348000e+01
## skeleton_closeness_016_018 128 1998 2.470000e+00 6.210000e+00
## skeleton_closeness_008_010 129 1998 3.230000e+00 1.291000e+01
## skeleton_closeness_018_020 130 1998 2.040000e+00 5.190000e+00
## skeleton_average_clustering 131 1998 0.000000e+00 1.000000e-02
## skeleton_closeness_040_050 132 1998 2.580000e+00 1.991000e+01
## skeleton_closeness_014_016 133 1998 3.000000e+00 8.340000e+00
## skeleton_center 134 1998 1.740000e+00 3.190000e+00
## skeleton_closeness_000_002 135 1998 1.100000e-01 3.100000e-01
## skeleton_density 136 1998 2.300000e-01 3.100000e-01
## skeleton_closeness_030_040 137 1998 3.030000e+00 1.136000e+01
## skeleton_deg_4 138 1998 1.400000e-01 1.460000e+00
## skeleton_deg_0 139 1998 1.100000e-01 3.100000e-01
## skeleton_deg_1 140 1998 3.240000e+00 3.240000e+00
## skeleton_deg_2 141 1998 3.091000e+01 4.566000e+01
## skeleton_deg_3 142 1998 1.840000e+00 3.900000e+00
## skeleton_graph_clique_number 143 1998 1.900000e+00 3.400000e-01
## skeleton_nodes 144 1998 3.729000e+01 5.678000e+01
## skeleton_cycles 145 1998 2.450000e+00 4.901000e+01
## skeleton_cycle_5 146 1998 1.300000e-01 2.720000e+00
## skeleton_closeness_050_plus 147 1998 4.970000e+00 5.660000e+00
## skeleton_periphery 148 1998 2.000000e+00 9.100000e-01
## local_volume 149 1998 8.559500e+02 1.291480e+03
## local_electrons 150 1998 1.857000e+01 2.472000e+01
## local_mean 151 1998 2.000000e-02 2.000000e-02
## local_std 152 1998 1.200000e-01 1.000000e-01
## local_min 153 1998 0.000000e+00 0.000000e+00
## local_max 154 1998 1.360000e+00 1.760000e+00
## local_max_over_std 155 1998 1.025000e+01 8.610000e+00
## local_skewness 156 1998 2.200000e-01 2.000000e-01
## part_00_shape_segments_count 157 1998 4.091900e+02 2.789880e+03
## part_00_density_segments_count 158 1998 4.091900e+02 2.789880e+03
## part_00_volume 159 1998 3.387000e+01 4.515000e+01
## part_00_electrons 160 1998 1.832000e+01 2.452000e+01
## part_00_mean 161 1998 5.800000e-01 4.100000e-01
## part_00_std 162 1998 2.100000e-01 3.400000e-01
## part_00_max 163 1998 1.360000e+00 1.760000e+00
## part_00_max_over_std 164 1998 1.025000e+01 8.610000e+00
## part_00_skewness 165 1998 2.200000e-01 3.900000e-01
## part_00_parts 166 1998 1.080000e+00 6.500000e-01
## part_00_shape_O3 167 1998 1.595856e+06 4.800564e+06
## part_00_shape_O4 168 1998 3.884792e+12 2.273499e+13
## part_00_shape_O5 169 1998 3.135630e+18 2.738355e+19
## part_00_shape_FL 170 1998 2.728864e+15 1.986495e+16
## part_00_shape_O3_norm 171 1998 4.900000e-01 3.000000e-01
## part_00_shape_O4_norm 172 1998 6.000000e-02 7.000000e-02
## part_00_shape_O5_norm 173 1998 0.000000e+00 0.000000e+00
## part_00_shape_FL_norm 174 1998 5.000000e-02 3.000000e-01
## part_00_shape_I1 175 1998 1.756061e+09 8.856911e+09
## part_00_shape_I2 176 1998 5.762420e+18 6.402750e+19
## part_00_shape_I3 177 1998 5.945018e+19 5.573291e+20
## part_00_shape_I4 178 1998 1.688128e+15 1.302508e+16
## part_00_shape_I5 179 1998 9.943035e+14 9.044310e+15
## part_00_shape_I6 180 1998 2.662962e+16 2.175653e+17
## part_00_shape_I1_norm 181 1998 5.200000e-01 8.600000e-01
## part_00_shape_I2_norm 182 1998 8.000000e-02 6.400000e-01
## part_00_shape_I3_norm 183 1998 6.900000e-01 4.840000e+00
## part_00_shape_I4_norm 184 1998 4.000000e-02 2.200000e-01
## part_00_shape_I5_norm 185 1998 3.000000e-02 1.800000e-01
## part_00_shape_I6_norm 186 1998 2.900000e-01 1.020000e+00
## part_00_shape_M000 187 1998 4.233280e+03 5.644330e+03
## part_00_shape_CI 188 1998 -1.000000e-02 4.260000e+00
## part_00_shape_E3_E1 189 1998 2.500000e-01 2.000000e-01
## part_00_shape_E2_E1 190 1998 4.400000e-01 2.500000e-01
## part_00_shape_E3_E2 191 1998 5.500000e-01 2.300000e-01
## part_00_shape_sqrt_E1 192 1998 8.120000e+00 5.860000e+00
## part_00_shape_sqrt_E2 193 1998 4.550000e+00 2.690000e+00
## part_00_shape_sqrt_E3 194 1998 2.990000e+00 1.380000e+00
## part_00_density_O3 195 1998 7.902408e+05 2.456430e+06
## part_00_density_O4 196 1998 9.696681e+11 5.494734e+12
## part_00_density_O5 197 1998 3.701979e+17 2.816784e+18
## part_00_density_FL 198 1998 7.554805e+14 5.288973e+15
## part_00_density_O3_norm 199 1998 7.400000e-01 5.000000e-01
## part_00_density_O4_norm 200 1998 1.400000e-01 1.900000e-01
## part_00_density_O5_norm 201 1998 1.000000e-02 2.000000e-02
## part_00_density_FL_norm 202 1998 3.200000e-01 4.480000e+00
## part_00_density_I1 203 1998 8.709253e+08 4.537447e+09
## part_00_density_I2 204 1998 1.294423e+18 1.299775e+19
## part_00_density_I3 205 1998 1.586031e+19 1.517701e+20
## part_00_density_I4 206 1998 4.997015e+14 3.900592e+15
## part_00_density_I5 207 1998 3.291821e+14 3.188648e+15
## part_00_density_I6 208 1998 7.169819e+15 6.179584e+16
## part_00_density_I1_norm 209 1998 1.360000e+00 3.170000e+00
## part_00_density_I2_norm 210 1998 8.700000e-01 1.845000e+01
## part_00_density_I3_norm 211 1998 8.400000e+00 1.560400e+02
## part_00_density_I4_norm 212 1998 2.500000e-01 3.900000e+00
## part_00_density_I5_norm 213 1998 2.100000e-01 3.520000e+00
## part_00_density_I6_norm 214 1998 1.350000e+00 8.910000e+00
## part_00_density_M000 215 1998 2.290550e+03 3.065070e+03
## part_00_density_CI 216 1998 0.000000e+00 4.890000e+00
## part_00_density_E3_E1 217 1998 2.500000e-01 2.100000e-01
## part_00_density_E2_E1 218 1998 4.400000e-01 2.500000e-01
## part_00_density_E3_E2 219 1998 5.500000e-01 2.300000e-01
## part_00_density_sqrt_E1 220 1998 7.770000e+00 5.720000e+00
## part_00_density_sqrt_E2 221 1998 4.310000e+00 2.590000e+00
## part_00_density_sqrt_E3 222 1998 2.820000e+00 1.290000e+00
## part_00_shape_Z_7_3 223 1998 4.228000e+01 3.644000e+01
## part_00_shape_Z_0_0 224 1998 2.698000e+01 1.682000e+01
## part_00_shape_Z_7_0 225 1998 1.789000e+01 1.692000e+01
## part_00_shape_Z_7_1 226 1998 2.903000e+01 2.609000e+01
## part_00_shape_Z_3_0 227 1998 1.531000e+01 1.262000e+01
## part_00_shape_Z_5_2 228 1998 3.607000e+01 2.896000e+01
## part_00_shape_Z_6_1 229 1998 3.270000e+01 2.837000e+01
## part_00_shape_Z_3_1 230 1998 2.507000e+01 1.873000e+01
## part_00_shape_Z_6_0 231 1998 1.549000e+01 1.399000e+01
## part_00_shape_Z_2_1 232 1998 3.934000e+01 2.725000e+01
## part_00_shape_Z_6_3 233 1998 4.797000e+01 4.079000e+01
## part_00_shape_Z_2_0 234 1998 2.915000e+01 1.940000e+01
## part_00_shape_Z_6_2 235 1998 4.336000e+01 3.739000e+01
## part_00_shape_Z_5_0 236 1998 1.861000e+01 1.685000e+01
## part_00_shape_Z_5_1 237 1998 2.984000e+01 2.452000e+01
## part_00_shape_Z_4_2 238 1998 4.499000e+01 3.545000e+01
## part_00_shape_Z_1_0 239 1998 1.420000e+00 2.100000e-01
## part_00_shape_Z_4_1 240 1998 3.870000e+01 3.088000e+01
## part_00_shape_Z_7_2 241 1998 3.761000e+01 3.307000e+01
## part_00_shape_Z_4_0 242 1998 2.130000e+01 1.733000e+01
## part_00_density_Z_7_3 243 1998 3.129000e+01 2.805000e+01
## part_00_density_Z_0_0 244 1998 1.963000e+01 1.271000e+01
## part_00_density_Z_7_0 245 1998 1.545000e+01 1.419000e+01
## part_00_density_Z_7_1 246 1998 2.312000e+01 2.099000e+01
## part_00_density_Z_3_0 247 1998 1.140000e+01 9.590000e+00
## part_00_density_Z_5_2 248 1998 2.626000e+01 2.188000e+01
## part_00_density_Z_6_1 249 1998 2.559000e+01 2.290000e+01
## part_00_density_Z_3_1 250 1998 1.761000e+01 1.385000e+01
## part_00_density_Z_6_0 251 1998 1.334000e+01 1.300000e+01
## part_00_density_Z_2_1 252 1998 2.877000e+01 2.013000e+01
## part_00_density_Z_6_3 253 1998 3.525000e+01 3.116000e+01
## part_00_density_Z_2_0 254 1998 2.240000e+01 1.501000e+01
## part_00_density_Z_6_2 255 1998 3.251000e+01 2.895000e+01
## part_00_density_Z_5_0 256 1998 1.520000e+01 1.346000e+01
## part_00_density_Z_5_1 257 1998 2.252000e+01 1.890000e+01
## part_00_density_Z_4_2 258 1998 3.313000e+01 2.635000e+01
## part_00_density_Z_1_0 259 1998 1.410000e+00 2.100000e-01
## part_00_density_Z_4_1 260 1998 2.934000e+01 2.328000e+01
## part_00_density_Z_7_2 261 1998 2.858000e+01 2.586000e+01
## part_00_density_Z_4_0 262 1998 1.789000e+01 1.427000e+01
## part_02_shape_segments_count 263 1998 2.584900e+02 1.243440e+03
## part_02_density_segments_count 264 1998 2.584900e+02 1.243440e+03
## part_02_volume 265 1998 2.037000e+01 3.129000e+01
## part_02_electrons 266 1998 1.358000e+01 2.035000e+01
## part_02_mean 267 1998 6.600000e-01 5.000000e-01
## part_02_std 268 1998 1.900000e-01 3.500000e-01
## part_02_max 269 1998 1.330000e+00 1.780000e+00
## part_02_max_over_std 270 1998 9.960000e+00 8.880000e+00
## part_02_skewness 271 1998 2.000000e-01 3.900000e-01
## part_02_parts 272 1998 1.300000e+00 1.000000e+00
## part_02_shape_O3 273 1998 9.759130e+05 3.119039e+06
## part_02_shape_O4 274 1998 1.532709e+12 8.920463e+12
## part_02_shape_O5 275 1998 7.312290e+17 5.698920e+18
## part_02_shape_FL 276 1998 1.218201e+15 8.963523e+15
## part_02_shape_O3_norm 277 1998 5.700000e-01 5.800000e-01
## part_02_shape_O4_norm 278 1998 8.000000e-02 1.300000e-01
## part_02_shape_O5_norm 279 1998 0.000000e+00 1.000000e-02
## part_02_shape_FL_norm 280 1998 1.900000e-01 1.220000e+00
## part_02_shape_I1 281 1998 1.075973e+09 5.666619e+09
## part_02_shape_I2 282 1998 2.217789e+18 2.747523e+19
## part_02_shape_I3 283 1998 2.626695e+19 2.515769e+20
## part_02_shape_I4 284 1998 8.116680e+14 6.472975e+15
## part_02_shape_I5 285 1998 5.406464e+14 5.093899e+15
## part_02_shape_I6 286 1998 1.169054e+16 9.760595e+16
## part_02_shape_I1_norm 287 1998 1.130000e+00 5.750000e+00
## part_02_shape_I2_norm 288 1998 1.400000e+00 2.497000e+01
## part_02_shape_I3_norm 289 1998 5.578000e+01 1.192530e+03
## part_02_shape_I4_norm 290 1998 1.600000e-01 1.210000e+00
## part_02_shape_I5_norm 291 1998 1.400000e-01 1.230000e+00
## part_02_shape_I6_norm 292 1998 3.260000e+00 5.416000e+01
## part_02_shape_M000 293 1998 2.729110e+03 3.885280e+03
## part_02_shape_CI 294 1998 8.000000e-02 4.920000e+00
## part_02_shape_E3_E1 295 1998 2.700000e-01 2.200000e-01
## part_02_shape_E2_E1 296 1998 4.500000e-01 2.500000e-01
## part_02_shape_E3_E2 297 1998 5.600000e-01 2.400000e-01
## part_02_shape_sqrt_E1 298 1998 7.210000e+00 5.890000e+00
## part_02_shape_sqrt_E2 299 1998 3.910000e+00 2.610000e+00
## part_02_shape_sqrt_E3 300 1998 2.550000e+00 1.320000e+00
## part_02_density_O3 301 1998 5.857239e+05 1.888988e+06
## part_02_density_O4 302 1998 5.655106e+11 3.283793e+12
## part_02_density_O5 303 1998 1.648033e+17 1.284580e+18
## part_02_density_FL 304 1998 5.065463e+14 3.511891e+15
## part_02_density_O3_norm 305 1998 7.900000e-01 1.060000e+00
## part_02_density_O4_norm 306 1998 1.500000e-01 2.800000e-01
## part_02_density_O5_norm 307 1998 1.000000e-02 2.000000e-02
## part_02_density_FL_norm 308 1998 7.400000e-01 6.350000e+00
## part_02_density_I1 309 1998 6.450950e+08 3.417220e+09
## part_02_density_I2 310 1998 7.128150e+17 7.355893e+18
## part_02_density_I3 311 1998 9.512889e+18 9.027038e+19
## part_02_density_I4 312 1998 3.577625e+14 2.735518e+15
## part_02_density_I5 313 1998 2.585732e+14 2.376942e+15
## part_02_density_I6 314 1998 4.316418e+15 3.687056e+16
## part_02_density_I1_norm 315 1998 3.090000e+00 2.760000e+01
## part_02_density_I2_norm 316 1998 2.853000e+01 6.216100e+02
## part_02_density_I3_norm 317 1998 1.324140e+03 2.986226e+04
## part_02_density_I4_norm 318 1998 7.200000e-01 6.670000e+00
## part_02_density_I5_norm 319 1998 7.000000e-01 6.930000e+00
## part_02_density_I6_norm 320 1998 2.986000e+01 6.044600e+02
## part_02_density_M000 321 1998 1.808840e+03 2.528110e+03
## part_02_density_CI 322 1998 1.100000e-01 5.390000e+00
## part_02_density_E3_E1 323 1998 2.700000e-01 2.200000e-01
## part_02_density_E2_E1 324 1998 4.500000e-01 2.500000e-01
## part_02_density_E3_E2 325 1998 5.700000e-01 2.400000e-01
## part_02_density_sqrt_E1 326 1998 6.930000e+00 5.750000e+00
## part_02_density_sqrt_E2 327 1998 3.740000e+00 2.520000e+00
## part_02_density_sqrt_E3 328 1998 2.430000e+00 1.260000e+00
## part_02_shape_Z_7_3 329 1998 3.397000e+01 3.098000e+01
## part_02_shape_Z_0_0 330 1998 2.084000e+01 1.437000e+01
## part_02_shape_Z_7_0 331 1998 1.599000e+01 1.432000e+01
## part_02_shape_Z_7_1 332 1998 2.408000e+01 2.198000e+01
## part_02_shape_Z_3_0 333 1998 1.258000e+01 1.089000e+01
## part_02_shape_Z_5_2 334 1998 2.841000e+01 2.480000e+01
## part_02_shape_Z_6_1 335 1998 2.565000e+01 2.464000e+01
## part_02_shape_Z_3_1 336 1998 1.985000e+01 1.611000e+01
## part_02_shape_Z_6_0 337 1998 1.290000e+01 1.301000e+01
## part_02_shape_Z_2_1 338 1998 3.006000e+01 2.337000e+01
## part_02_shape_Z_6_3 339 1998 3.742000e+01 3.517000e+01
## part_02_shape_Z_2_0 340 1998 2.209000e+01 1.679000e+01
## part_02_shape_Z_6_2 341 1998 3.356000e+01 3.219000e+01
## part_02_shape_Z_5_0 342 1998 1.576000e+01 1.438000e+01
## part_02_shape_Z_5_1 343 1998 2.352000e+01 2.082000e+01
## part_02_shape_Z_4_2 344 1998 3.435000e+01 3.049000e+01
## part_02_shape_Z_1_0 345 1998 1.630000e+00 3.900000e-01
## part_02_shape_Z_4_1 346 1998 2.921000e+01 2.655000e+01
## part_02_shape_Z_7_2 347 1998 3.020000e+01 2.791000e+01
## part_02_shape_Z_4_0 348 1998 1.647000e+01 1.536000e+01
## part_02_density_Z_7_3 349 1998 2.775000e+01 2.582000e+01
## part_02_density_Z_0_0 350 1998 1.682000e+01 1.193000e+01
## part_02_density_Z_7_0 351 1998 1.476000e+01 1.297000e+01
## part_02_density_Z_7_1 352 1998 2.087000e+01 1.916000e+01
## part_02_density_Z_3_0 353 1998 1.046000e+01 8.990000e+00
## part_02_density_Z_5_2 354 1998 2.297000e+01 2.031000e+01
## part_02_density_Z_6_1 355 1998 2.159000e+01 2.148000e+01
## part_02_density_Z_3_1 356 1998 1.563000e+01 1.295000e+01
## part_02_density_Z_6_0 357 1998 1.171000e+01 1.269000e+01
## part_02_density_Z_2_1 358 1998 2.435000e+01 1.884000e+01
## part_02_density_Z_6_3 359 1998 2.998000e+01 2.907000e+01
## part_02_density_Z_2_0 360 1998 1.878000e+01 1.424000e+01
## part_02_density_Z_6_2 361 1998 2.733000e+01 2.693000e+01
## part_02_density_Z_5_0 362 1998 1.394000e+01 1.239000e+01
## part_02_density_Z_5_1 363 1998 1.964000e+01 1.741000e+01
## part_02_density_Z_4_2 364 1998 2.766000e+01 2.474000e+01
## part_02_density_Z_1_0 365 1998 1.630000e+00 4.000000e-01
## part_02_density_Z_4_1 366 1998 2.411000e+01 2.190000e+01
## part_02_density_Z_7_2 367 1998 2.523000e+01 2.362000e+01
## part_02_density_Z_4_0 368 1998 1.471000e+01 1.392000e+01
## part_step_FoFc_std_min 369 1998 2.800000e+00 0.000000e+00
## part_step_FoFc_std_max 370 1998 4.050000e+00 0.000000e+00
## part_step_FoFc_std_step 371 1998 5.000000e-01 0.000000e+00
## median trimmed mad
## res_name* 1.640000e+02 1.644600e+02 8.896000e+01
## local_res_atom_non_h_count 7.000000e+00 1.138000e+01 8.900000e+00
## local_res_atom_non_h_electron_sum 5.550000e+01 8.780000e+01 5.263000e+01
## part_01_shape_segments_count 1.500000e+01 8.322000e+01 2.076000e+01
## part_01_density_segments_count 1.500000e+01 8.322000e+01 2.076000e+01
## part_01_volume 1.179000e+01 1.762000e+01 1.312000e+01
## part_01_electrons 6.680000e+00 1.076000e+01 8.080000e+00
## part_01_mean 5.400000e-01 5.700000e-01 2.500000e-01
## part_01_std 1.100000e-01 1.400000e-01 1.000000e-01
## part_01_max 8.700000e-01 1.020000e+00 5.600000e-01
## part_01_max_over_std 7.320000e+00 8.530000e+00 3.870000e+00
## part_01_skewness 1.000000e-01 1.300000e-01 1.000000e-01
## part_01_parts 1.000000e+00 1.110000e+00 0.000000e+00
## part_01_shape_O3 6.961844e+04 3.396470e+05 9.799666e+04
## part_01_shape_O4 1.233926e+09 9.962333e+10 1.828197e+09
## part_01_shape_O5 6.030473e+12 7.992987e+15 8.940699e+12
## part_01_shape_FL 1.668690e+10 2.050916e+13 2.473975e+10
## part_01_shape_O3_norm 3.600000e-01 4.500000e-01 1.700000e-01
## part_01_shape_O4_norm 3.000000e-02 5.000000e-02 2.000000e-02
## part_01_shape_O5_norm 0.000000e+00 0.000000e+00 0.000000e+00
## part_01_shape_FL_norm 0.000000e+00 3.000000e-02 1.000000e-02
## part_01_shape_I1 4.843255e+06 1.276955e+08 7.142739e+06
## part_01_shape_I2 3.438726e+12 1.373604e+16 5.098226e+12
## part_01_shape_I3 1.006933e+13 6.913978e+16 1.492872e+13
## part_01_shape_I4 9.409758e+09 1.228239e+13 1.395084e+10
## part_01_shape_I5 2.401219e+09 5.104235e+12 3.560043e+09
## part_01_shape_I6 1.490251e+11 1.339596e+14 2.209333e+11
## part_01_shape_I1_norm 2.100000e-01 4.000000e-01 2.000000e-01
## part_01_shape_I2_norm 1.000000e-02 3.000000e-02 1.000000e-02
## part_01_shape_I3_norm 2.000000e-02 2.000000e-01 3.000000e-02
## part_01_shape_I4_norm 0.000000e+00 2.000000e-02 0.000000e+00
## part_01_shape_I5_norm 0.000000e+00 1.000000e-02 0.000000e+00
## part_01_shape_I6_norm 4.000000e-02 1.500000e-01 4.000000e-02
## part_01_shape_M000 1.509000e+03 2.231500e+03 1.650130e+03
## part_01_shape_CI 0.000000e+00 -4.000000e-02 9.200000e-01
## part_01_shape_E3_E1 1.900000e-01 2.300000e-01 1.900000e-01
## part_01_shape_E2_E1 4.300000e-01 4.300000e-01 3.100000e-01
## part_01_shape_E3_E2 5.800000e-01 5.700000e-01 2.700000e-01
## part_01_shape_sqrt_E1 5.370000e+00 6.520000e+00 3.670000e+00
## part_01_shape_sqrt_E2 3.310000e+00 3.710000e+00 1.840000e+00
## part_01_shape_sqrt_E3 2.460000e+00 2.530000e+00 1.090000e+00
## part_01_density_O3 3.985356e+04 1.790265e+05 5.624733e+04
## part_01_density_O4 3.678918e+08 2.844792e+10 5.451668e+08
## part_01_density_O5 1.003526e+12 1.255960e+15 1.487825e+12
## part_01_density_FL 4.149954e+09 6.036004e+12 6.152699e+09
## part_01_density_O3_norm 5.800000e-01 6.500000e-01 3.700000e-01
## part_01_density_O4_norm 8.000000e-02 1.000000e-01 8.000000e-02
## part_01_density_O5_norm 0.000000e+00 0.000000e+00 0.000000e+00
## part_01_density_FL_norm 1.000000e-02 9.000000e-02 2.000000e-02
## part_01_density_I1 2.407259e+06 6.484383e+07 3.548321e+06
## part_01_density_I2 9.980229e+11 3.488879e+15 1.479657e+12
## part_01_density_I3 2.240891e+12 1.807066e+16 3.322336e+12
## part_01_density_I4 2.498441e+09 4.145774e+12 3.704179e+09
## part_01_density_I5 8.542606e+08 2.133475e+12 1.266526e+09
## part_01_density_I6 3.925583e+10 3.583350e+13 5.819805e+10
## part_01_density_I1_norm 5.300000e-01 8.700000e-01 6.100000e-01
## part_01_density_I2_norm 4.000000e-02 1.400000e-01 6.000000e-02
## part_01_density_I3_norm 1.100000e-01 9.300000e-01 1.700000e-01
## part_01_density_I4_norm 1.000000e-02 6.000000e-02 1.000000e-02
## part_01_density_I5_norm 0.000000e+00 4.000000e-02 0.000000e+00
## part_01_density_I6_norm 1.400000e-01 4.600000e-01 1.900000e-01
## part_01_density_M000 8.553700e+02 1.359010e+03 1.020330e+03
## part_01_density_CI 0.000000e+00 -5.000000e-02 9.600000e-01
## part_01_density_E3_E1 1.900000e-01 2.300000e-01 2.000000e-01
## part_01_density_E2_E1 4.300000e-01 4.300000e-01 3.200000e-01
## part_01_density_E3_E2 5.800000e-01 5.700000e-01 2.800000e-01
## part_01_density_sqrt_E1 5.010000e+00 6.220000e+00 3.370000e+00
## part_01_density_sqrt_E2 3.110000e+00 3.520000e+00 1.690000e+00
## part_01_density_sqrt_E3 2.320000e+00 2.400000e+00 9.900000e-01
## part_01_shape_Z_7_3 2.329000e+01 3.072000e+01 1.959000e+01
## part_01_shape_Z_0_0 1.896000e+01 2.090000e+01 1.239000e+01
## part_01_shape_Z_7_0 8.930000e+00 1.337000e+01 4.710000e+00
## part_01_shape_Z_7_1 1.523000e+01 2.119000e+01 1.127000e+01
## part_01_shape_Z_3_0 9.360000e+00 1.148000e+01 7.950000e+00
## part_01_shape_Z_5_2 2.150000e+01 2.652000e+01 1.878000e+01
## part_01_shape_Z_6_1 1.740000e+01 2.374000e+01 1.575000e+01
## part_01_shape_Z_3_1 1.610000e+01 1.888000e+01 1.289000e+01
## part_01_shape_Z_6_0 8.960000e+00 1.139000e+01 7.920000e+00
## part_01_shape_Z_2_1 2.548000e+01 2.965000e+01 1.803000e+01
## part_01_shape_Z_6_3 2.642000e+01 3.496000e+01 2.350000e+01
## part_01_shape_Z_2_0 1.938000e+01 2.212000e+01 1.419000e+01
## part_01_shape_Z_6_2 2.317000e+01 3.135000e+01 2.120000e+01
## part_01_shape_Z_5_0 1.031000e+01 1.383000e+01 8.170000e+00
## part_01_shape_Z_5_1 1.743000e+01 2.175000e+01 1.569000e+01
## part_01_shape_Z_4_2 2.695000e+01 3.310000e+01 2.255000e+01
## part_01_shape_Z_1_0 1.480000e+00 1.500000e+00 3.100000e-01
## part_01_shape_Z_4_1 2.287000e+01 2.824000e+01 1.982000e+01
## part_01_shape_Z_7_2 1.983000e+01 2.708000e+01 1.630000e+01
## part_01_shape_Z_4_0 1.303000e+01 1.568000e+01 1.227000e+01
## part_01_density_Z_7_3 1.702000e+01 2.367000e+01 1.295000e+01
## part_01_density_Z_0_0 1.420000e+01 1.611000e+01 1.041000e+01
## part_01_density_Z_7_0 8.060000e+00 1.206000e+01 3.870000e+00
## part_01_density_Z_7_1 1.207000e+01 1.755000e+01 7.880000e+00
## part_01_density_Z_3_0 7.000000e+00 8.970000e+00 5.100000e+00
## part_01_density_Z_5_2 1.603000e+01 2.018000e+01 1.338000e+01
## part_01_density_Z_6_1 1.479000e+01 1.927000e+01 1.530000e+01
## part_01_density_Z_3_1 1.157000e+01 1.389000e+01 9.100000e+00
## part_01_density_Z_6_0 7.000000e+00 9.920000e+00 7.340000e+00
## part_01_density_Z_2_1 1.982000e+01 2.303000e+01 1.485000e+01
## part_01_density_Z_6_3 2.096000e+01 2.673000e+01 2.035000e+01
## part_01_density_Z_2_0 1.546000e+01 1.812000e+01 1.239000e+01
## part_01_density_Z_6_2 1.905000e+01 2.447000e+01 1.917000e+01
## part_01_density_Z_5_0 8.620000e+00 1.176000e+01 5.960000e+00
## part_01_density_Z_5_1 1.349000e+01 1.721000e+01 1.112000e+01
## part_01_density_Z_4_2 2.104000e+01 2.564000e+01 1.869000e+01
## part_01_density_Z_1_0 1.470000e+00 1.490000e+00 3.200000e-01
## part_01_density_Z_4_1 1.848000e+01 2.256000e+01 1.696000e+01
## part_01_density_Z_7_2 1.514000e+01 2.144000e+01 1.117000e+01
## part_01_density_Z_4_0 1.138000e+01 1.375000e+01 1.145000e+01
## dict_atom_non_h_count 6.500000e+00 1.144000e+01 8.150000e+00
## dict_atom_non_h_electron_sum 5.400000e+01 8.856000e+01 5.189000e+01
## skeleton_cycle_4 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_diameter 1.400000e+01 1.895000e+01 1.927000e+01
## skeleton_cycle_6 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_cycle_7 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_006_008 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_002_004 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_cycle_3 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_avg_degree 1.880000e+00 1.700000e+00 1.900000e-01
## skeleton_closeness_004_006 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_010_012 0.000000e+00 3.500000e-01 0.000000e+00
## skeleton_closeness_012_014 0.000000e+00 6.100000e-01 0.000000e+00
## skeleton_edges 1.400000e+01 2.415000e+01 1.927000e+01
## skeleton_radius 7.000000e+00 9.820000e+00 8.900000e+00
## skeleton_cycle_8_plus 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_020_030 0.000000e+00 2.550000e+00 0.000000e+00
## skeleton_deg_5_plus 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_016_018 0.000000e+00 7.200000e-01 0.000000e+00
## skeleton_closeness_008_010 0.000000e+00 1.000000e-02 0.000000e+00
## skeleton_closeness_018_020 0.000000e+00 6.000000e-01 0.000000e+00
## skeleton_average_clustering 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_040_050 0.000000e+00 8.300000e-01 0.000000e+00
## skeleton_closeness_014_016 0.000000e+00 6.700000e-01 0.000000e+00
## skeleton_center 1.000000e+00 1.480000e+00 0.000000e+00
## skeleton_closeness_000_002 0.000000e+00 2.000000e-02 0.000000e+00
## skeleton_density 9.000000e-02 1.600000e-01 1.100000e-01
## skeleton_closeness_030_040 0.000000e+00 1.260000e+00 0.000000e+00
## skeleton_deg_4 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_deg_0 0.000000e+00 2.000000e-02 0.000000e+00
## skeleton_deg_1 2.000000e+00 2.690000e+00 1.480000e+00
## skeleton_deg_2 1.200000e+01 2.076000e+01 1.779000e+01
## skeleton_deg_3 0.000000e+00 9.100000e-01 0.000000e+00
## skeleton_graph_clique_number 2.000000e+00 1.990000e+00 0.000000e+00
## skeleton_nodes 1.500000e+01 2.499000e+01 1.927000e+01
## skeleton_cycles 0.000000e+00 5.000000e-02 0.000000e+00
## skeleton_cycle_5 0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_050_plus 2.000000e+00 4.290000e+00 2.970000e+00
## skeleton_periphery 2.000000e+00 1.990000e+00 0.000000e+00
## local_volume 3.560200e+02 5.564100e+02 2.788900e+02
## local_electrons 8.270000e+00 1.306000e+01 9.160000e+00
## local_mean 2.000000e-02 2.000000e-02 1.000000e-02
## local_std 1.000000e-01 1.100000e-01 5.000000e-02
## local_min 0.000000e+00 0.000000e+00 0.000000e+00
## local_max 8.700000e-01 1.020000e+00 5.600000e-01
## local_max_over_std 7.320000e+00 8.530000e+00 3.870000e+00
## local_skewness 1.700000e-01 1.900000e-01 9.000000e-02
## part_00_shape_segments_count 2.700000e+01 1.099900e+02 3.855000e+01
## part_00_density_segments_count 2.700000e+01 1.099900e+02 3.855000e+01
## part_00_volume 1.602000e+01 2.362000e+01 1.601000e+01
## part_00_electrons 8.260000e+00 1.283000e+01 9.050000e+00
## part_00_mean 4.900000e-01 5.200000e-01 2.200000e-01
## part_00_std 1.200000e-01 1.500000e-01 1.000000e-01
## part_00_max 8.700000e-01 1.020000e+00 5.600000e-01
## part_00_max_over_std 7.320000e+00 8.530000e+00 3.870000e+00
## part_00_skewness 1.100000e-01 1.500000e-01 1.000000e-01
## part_00_parts 1.000000e+00 1.000000e+00 0.000000e+00
## part_00_shape_O3 1.088046e+05 4.889417e+05 1.462700e+05
## part_00_shape_O4 2.985592e+09 1.977372e+11 4.409820e+09
## part_00_shape_O5 2.427133e+13 2.251168e+16 3.597856e+13
## part_00_shape_FL 4.961518e+10 3.758728e+13 7.355320e+10
## part_00_shape_O3_norm 3.800000e-01 4.300000e-01 1.900000e-01
## part_00_shape_O4_norm 3.000000e-02 4.000000e-02 2.000000e-02
## part_00_shape_O5_norm 0.000000e+00 0.000000e+00 0.000000e+00
## part_00_shape_FL_norm 1.000000e-02 2.000000e-02 1.000000e-02
## part_00_shape_I1 9.446722e+06 1.899634e+08 1.371335e+07
## part_00_shape_I2 1.404288e+13 2.929708e+16 2.081666e+13
## part_00_shape_I3 3.559439e+13 1.379398e+17 5.276854e+13
## part_00_shape_I4 2.744858e+10 2.160144e+13 4.069212e+10
## part_00_shape_I5 8.277881e+09 8.642807e+12 1.227263e+10
## part_00_shape_I6 4.771941e+11 2.648001e+14 7.070909e+11
## part_00_shape_I1_norm 2.300000e-01 3.400000e-01 2.200000e-01
## part_00_shape_I2_norm 1.000000e-02 2.000000e-02 1.000000e-02
## part_00_shape_I3_norm 2.000000e-02 1.200000e-01 3.000000e-02
## part_00_shape_I4_norm 0.000000e+00 1.000000e-02 0.000000e+00
## part_00_shape_I5_norm 0.000000e+00 0.000000e+00 0.000000e+00
## part_00_shape_I6_norm 4.000000e-02 1.100000e-01 5.000000e-02
## part_00_shape_M000 2.002500e+03 2.952240e+03 2.000770e+03
## part_00_shape_CI 0.000000e+00 -1.000000e-02 1.190000e+00
## part_00_shape_E3_E1 1.800000e-01 2.200000e-01 1.700000e-01
## part_00_shape_E2_E1 4.000000e-01 4.200000e-01 3.000000e-01
## part_00_shape_E3_E2 5.600000e-01 5.500000e-01 2.700000e-01
## part_00_shape_sqrt_E1 5.950000e+00 7.130000e+00 3.510000e+00
## part_00_shape_sqrt_E2 3.620000e+00 4.100000e+00 1.800000e+00
## part_00_shape_sqrt_E3 2.670000e+00 2.790000e+00 1.060000e+00
## part_00_density_O3 5.314900e+04 2.308805e+05 7.133399e+04
## part_00_density_O4 7.683754e+08 4.587265e+10 1.134820e+09
## part_00_density_O5 2.780591e+12 2.600260e+15 4.121989e+12
## part_00_density_FL 1.004813e+10 9.074233e+12 1.489636e+10
## part_00_density_O3_norm 6.200000e-01 6.700000e-01 3.700000e-01
## part_00_density_O4_norm 9.000000e-02 1.100000e-01 8.000000e-02
## part_00_density_O5_norm 0.000000e+00 0.000000e+00 0.000000e+00
## part_00_density_FL_norm 2.000000e-02 7.000000e-02 3.000000e-02
## part_00_density_I1 3.967919e+06 8.687225e+07 5.764071e+06
## part_00_density_I2 2.471907e+12 6.154353e+15 3.664336e+12
## part_00_density_I3 6.322244e+12 2.954105e+16 9.372702e+12
## part_00_density_I4 6.063696e+09 5.984502e+12 8.989589e+09
## part_00_density_I5 2.363541e+09 2.867547e+12 3.504143e+09
## part_00_density_I6 8.938948e+10 5.705768e+13 1.324638e+11
## part_00_density_I1_norm 5.900000e-01 8.600000e-01 6.500000e-01
## part_00_density_I2_norm 5.000000e-02 1.300000e-01 7.000000e-02
## part_00_density_I3_norm 1.500000e-01 7.500000e-01 2.200000e-01
## part_00_density_I4_norm 1.000000e-02 5.000000e-02 2.000000e-02
## part_00_density_I5_norm 0.000000e+00 2.000000e-02 1.000000e-02
## part_00_density_I6_norm 1.700000e-01 4.200000e-01 2.400000e-01
## part_00_density_M000 1.032490e+03 1.603590e+03 1.130770e+03
## part_00_density_CI 0.000000e+00 -2.000000e-02 1.260000e+00
## part_00_density_E3_E1 1.800000e-01 2.200000e-01 1.700000e-01
## part_00_density_E2_E1 4.100000e-01 4.300000e-01 3.000000e-01
## part_00_density_E3_E2 5.700000e-01 5.500000e-01 2.800000e-01
## part_00_density_sqrt_E1 5.600000e+00 6.770000e+00 3.390000e+00
## part_00_density_sqrt_E2 3.380000e+00 3.860000e+00 1.650000e+00
## part_00_density_sqrt_E3 2.500000e+00 2.620000e+00 9.300000e-01
## part_00_shape_Z_7_3 2.795000e+01 3.576000e+01 2.301000e+01
## part_00_shape_Z_0_0 2.186000e+01 2.438000e+01 1.254000e+01
## part_00_shape_Z_7_0 1.027000e+01 1.446000e+01 6.790000e+00
## part_00_shape_Z_7_1 1.825000e+01 2.414000e+01 1.520000e+01
## part_00_shape_Z_3_0 1.113000e+01 1.317000e+01 9.020000e+00
## part_00_shape_Z_5_2 2.554000e+01 3.118000e+01 2.038000e+01
## part_00_shape_Z_6_1 2.143000e+01 2.785000e+01 1.788000e+01
## part_00_shape_Z_3_1 1.894000e+01 2.196000e+01 1.377000e+01
## part_00_shape_Z_6_0 1.039000e+01 1.298000e+01 8.350000e+00
## part_00_shape_Z_2_1 3.000000e+01 3.501000e+01 1.853000e+01
## part_00_shape_Z_6_3 3.195000e+01 4.116000e+01 2.499000e+01
## part_00_shape_Z_2_0 2.323000e+01 2.622000e+01 1.478000e+01
## part_00_shape_Z_6_2 2.852000e+01 3.714000e+01 2.318000e+01
## part_00_shape_Z_5_0 1.237000e+01 1.553000e+01 1.108000e+01
## part_00_shape_Z_5_1 2.124000e+01 2.567000e+01 1.790000e+01
## part_00_shape_Z_4_2 3.265000e+01 3.940000e+01 2.379000e+01
## part_00_shape_Z_1_0 1.400000e+00 1.410000e+00 2.200000e-01
## part_00_shape_Z_4_1 2.795000e+01 3.389000e+01 2.176000e+01
## part_00_shape_Z_7_2 2.458000e+01 3.161000e+01 2.080000e+01
## part_00_shape_Z_4_0 1.619000e+01 1.864000e+01 1.339000e+01
## part_00_density_Z_7_3 2.016000e+01 2.610000e+01 1.674000e+01
## part_00_density_Z_0_0 1.570000e+01 1.779000e+01 1.002000e+01
## part_00_density_Z_7_0 8.860000e+00 1.260000e+01 5.430000e+00
## part_00_density_Z_7_1 1.440000e+01 1.913000e+01 1.144000e+01
## part_00_density_Z_3_0 7.890000e+00 9.660000e+00 6.270000e+00
## part_00_density_Z_5_2 1.825000e+01 2.242000e+01 1.509000e+01
## part_00_density_Z_6_1 1.805000e+01 2.189000e+01 1.773000e+01
## part_00_density_Z_3_1 1.291000e+01 1.522000e+01 9.720000e+00
## part_00_density_Z_6_0 8.570000e+00 1.109000e+01 8.520000e+00
## part_00_density_Z_2_1 2.238000e+01 2.570000e+01 1.476000e+01
## part_00_density_Z_6_3 2.457000e+01 3.012000e+01 2.219000e+01
## part_00_density_Z_2_0 1.766000e+01 2.033000e+01 1.217000e+01
## part_00_density_Z_6_2 2.279000e+01 2.783000e+01 2.117000e+01
## part_00_density_Z_5_0 1.002000e+01 1.269000e+01 8.080000e+00
## part_00_density_Z_5_1 1.585000e+01 1.921000e+01 1.350000e+01
## part_00_density_Z_4_2 2.431000e+01 2.906000e+01 1.871000e+01
## part_00_density_Z_1_0 1.380000e+00 1.400000e+00 2.200000e-01
## part_00_density_Z_4_1 2.176000e+01 2.586000e+01 1.722000e+01
## part_00_density_Z_7_2 1.832000e+01 2.375000e+01 1.540000e+01
## part_00_density_Z_4_0 1.346000e+01 1.588000e+01 1.142000e+01
## part_02_shape_segments_count 9.000000e+00 5.966000e+01 1.186000e+01
## part_02_density_segments_count 9.000000e+00 5.966000e+01 1.186000e+01
## part_02_volume 8.860000e+00 1.308000e+01 1.103000e+01
## part_02_electrons 5.210000e+00 8.930000e+00 7.030000e+00
## part_02_mean 5.800000e-01 6.000000e-01 2.900000e-01
## part_02_std 9.000000e-02 1.300000e-01 1.000000e-01
## part_02_max 8.600000e-01 1.010000e+00 6.100000e-01
## part_02_max_over_std 7.320000e+00 8.530000e+00 3.870000e+00
## part_02_skewness 8.000000e-02 1.200000e-01 1.000000e-01
## part_02_parts 1.000000e+00 1.160000e+00 0.000000e+00
## part_02_shape_O3 5.604858e+04 2.912079e+05 8.006494e+04
## part_02_shape_O4 8.896490e+08 8.247212e+10 1.318707e+09
## part_02_shape_O5 3.488254e+12 6.393617e+15 5.171682e+12
## part_02_shape_FL 1.096939e+10 2.061133e+13 1.626321e+10
## part_02_shape_O3_norm 3.500000e-01 4.700000e-01 1.700000e-01
## part_02_shape_O4_norm 3.000000e-02 5.000000e-02 2.000000e-02
## part_02_shape_O5_norm 0.000000e+00 0.000000e+00 0.000000e+00
## part_02_shape_FL_norm 0.000000e+00 4.000000e-02 1.000000e-02
## part_02_shape_I1 4.100051e+06 1.240199e+08 6.064472e+06
## part_02_shape_I2 2.469994e+12 1.343135e+16 3.662011e+12
## part_02_shape_I3 7.215745e+12 7.072202e+16 1.069806e+13
## part_02_shape_I4 6.246732e+09 1.319906e+13 9.261403e+09
## part_02_shape_I5 1.774946e+09 6.469809e+12 2.631535e+09
## part_02_shape_I6 1.121576e+11 1.252071e+14 1.662839e+11
## part_02_shape_I1_norm 2.100000e-01 5.000000e-01 2.100000e-01
## part_02_shape_I2_norm 1.000000e-02 5.000000e-02 1.000000e-02
## part_02_shape_I3_norm 2.000000e-02 4.300000e-01 3.000000e-02
## part_02_shape_I4_norm 0.000000e+00 3.000000e-02 0.000000e+00
## part_02_shape_I5_norm 0.000000e+00 2.000000e-02 0.000000e+00
## part_02_shape_I6_norm 4.000000e-02 2.400000e-01 5.000000e-02
## part_02_shape_M000 1.268500e+03 1.849980e+03 1.459620e+03
## part_02_shape_CI 0.000000e+00 -1.000000e-02 6.700000e-01
## part_02_shape_E3_E1 2.100000e-01 2.500000e-01 2.200000e-01
## part_02_shape_E2_E1 4.400000e-01 4.500000e-01 3.100000e-01
## part_02_shape_E3_E2 6.000000e-01 5.700000e-01 2.700000e-01
## part_02_shape_sqrt_E1 5.050000e+00 6.210000e+00 3.740000e+00
## part_02_shape_sqrt_E2 3.090000e+00 3.500000e+00 1.880000e+00
## part_02_shape_sqrt_E3 2.340000e+00 2.370000e+00 1.080000e+00
## part_02_density_O3 3.351362e+04 1.682462e+05 4.801125e+04
## part_02_density_O4 3.247812e+08 2.855905e+10 4.814393e+08
## part_02_density_O5 7.848645e+11 1.389370e+15 1.163640e+12
## part_02_density_FL 3.541371e+09 7.916870e+12 5.250436e+09
## part_02_density_O3_norm 5.400000e-01 6.400000e-01 3.700000e-01
## part_02_density_O4_norm 7.000000e-02 1.000000e-01 7.000000e-02
## part_02_density_O5_norm 0.000000e+00 0.000000e+00 0.000000e+00
## part_02_density_FL_norm 1.000000e-02 1.200000e-01 1.000000e-02
## part_02_density_I1 2.226823e+06 6.893768e+07 3.293520e+06
## part_02_density_I2 8.191582e+11 4.427902e+15 1.214483e+12
## part_02_density_I3 1.940805e+12 2.451833e+16 2.877437e+12
## part_02_density_I4 2.400466e+09 5.669767e+12 3.558930e+09
## part_02_density_I5 8.157918e+08 3.134155e+12 1.209493e+09
## part_02_density_I6 3.755797e+10 4.270227e+13 5.568312e+10
## part_02_density_I1_norm 4.500000e-01 9.500000e-01 5.500000e-01
## part_02_density_I2_norm 3.000000e-02 1.700000e-01 5.000000e-02
## part_02_density_I3_norm 9.000000e-02 1.500000e+00 1.400000e-01
## part_02_density_I4_norm 1.000000e-02 9.000000e-02 1.000000e-02
## part_02_density_I5_norm 0.000000e+00 6.000000e-02 0.000000e+00
## part_02_density_I6_norm 1.200000e-01 5.800000e-01 1.700000e-01
## part_02_density_M000 7.777000e+02 1.247440e+03 9.701600e+02
## part_02_density_CI 0.000000e+00 1.000000e-02 7.000000e-01
## part_02_density_E3_E1 2.100000e-01 2.500000e-01 2.200000e-01
## part_02_density_E2_E1 4.400000e-01 4.500000e-01 3.200000e-01
## part_02_density_E3_E2 6.000000e-01 5.800000e-01 2.700000e-01
## part_02_density_sqrt_E1 4.740000e+00 5.940000e+00 3.490000e+00
## part_02_density_sqrt_E2 2.900000e+00 3.320000e+00 1.680000e+00
## part_02_density_sqrt_E3 2.230000e+00 2.260000e+00 9.600000e-01
## part_02_shape_Z_7_3 2.064000e+01 2.794000e+01 1.589000e+01
## part_02_shape_Z_0_0 1.717000e+01 1.876000e+01 1.163000e+01
## part_02_shape_Z_7_0 9.040000e+00 1.306000e+01 4.470000e+00
## part_02_shape_Z_7_1 1.371000e+01 1.969000e+01 8.860000e+00
## part_02_shape_Z_3_0 8.210000e+00 1.057000e+01 6.470000e+00
## part_02_shape_Z_5_2 1.893000e+01 2.379000e+01 1.607000e+01
## part_02_shape_Z_6_1 1.537000e+01 2.139000e+01 1.481000e+01
## part_02_shape_Z_3_1 1.431000e+01 1.701000e+01 1.194000e+01
## part_02_shape_Z_6_0 7.940000e+00 1.048000e+01 7.500000e+00
## part_02_shape_Z_2_1 2.267000e+01 2.640000e+01 1.704000e+01
## part_02_shape_Z_6_3 2.352000e+01 3.132000e+01 2.203000e+01
## part_02_shape_Z_2_0 1.720000e+01 1.964000e+01 1.356000e+01
## part_02_shape_Z_6_2 2.040000e+01 2.797000e+01 1.965000e+01
## part_02_shape_Z_5_0 8.960000e+00 1.296000e+01 6.330000e+00
## part_02_shape_Z_5_1 1.540000e+01 1.959000e+01 1.281000e+01
## part_02_shape_Z_4_2 2.311000e+01 2.934000e+01 2.074000e+01
## part_02_shape_Z_1_0 1.580000e+00 1.600000e+00 3.800000e-01
## part_02_shape_Z_4_1 1.943000e+01 2.490000e+01 1.792000e+01
## part_02_shape_Z_7_2 1.775000e+01 2.467000e+01 1.308000e+01
## part_02_shape_Z_4_0 1.087000e+01 1.395000e+01 1.101000e+01
## part_02_density_Z_7_3 1.602000e+01 2.253000e+01 1.105000e+01
## part_02_density_Z_0_0 1.347000e+01 1.520000e+01 1.040000e+01
## part_02_density_Z_7_0 8.670000e+00 1.202000e+01 4.020000e+00
## part_02_density_Z_7_1 1.148000e+01 1.692000e+01 6.640000e+00
## part_02_density_Z_3_0 6.620000e+00 8.710000e+00 4.410000e+00
## part_02_density_Z_5_2 1.487000e+01 1.904000e+01 1.165000e+01
## part_02_density_Z_6_1 1.286000e+01 1.795000e+01 1.374000e+01
## part_02_density_Z_3_1 1.100000e+01 1.321000e+01 8.540000e+00
## part_02_density_Z_6_0 5.970000e+00 9.360000e+00 6.510000e+00
## part_02_density_Z_2_1 1.847000e+01 2.156000e+01 1.456000e+01
## part_02_density_Z_6_3 1.858000e+01 2.498000e+01 1.907000e+01
## part_02_density_Z_2_0 1.433000e+01 1.689000e+01 1.221000e+01
## part_02_density_Z_6_2 1.674000e+01 2.272000e+01 1.771000e+01
## part_02_density_Z_5_0 8.010000e+00 1.142000e+01 4.920000e+00
## part_02_density_Z_5_1 1.244000e+01 1.623000e+01 9.370000e+00
## part_02_density_Z_4_2 1.897000e+01 2.371000e+01 1.833000e+01
## part_02_density_Z_1_0 1.570000e+00 1.590000e+00 3.900000e-01
## part_02_density_Z_4_1 1.660000e+01 2.070000e+01 1.686000e+01
## part_02_density_Z_7_2 1.446000e+01 2.039000e+01 9.700000e+00
## part_02_density_Z_4_0 1.007000e+01 1.254000e+01 1.124000e+01
## part_step_FoFc_std_min 2.800000e+00 2.800000e+00 0.000000e+00
## part_step_FoFc_std_max 4.050000e+00 4.050000e+00 0.000000e+00
## part_step_FoFc_std_step 5.000000e-01 5.000000e-01 0.000000e+00
## min max range
## res_name* 1.00 2.850000e+02 2.840000e+02
## local_res_atom_non_h_count 1.00 9.100000e+01 9.000000e+01
## local_res_atom_non_h_electron_sum 7.00 6.170000e+02 6.100000e+02
## part_01_shape_segments_count 0.00 6.920200e+04 6.920200e+04
## part_01_density_segments_count 0.00 6.920200e+04 6.920200e+04
## part_01_volume 0.00 2.433600e+02 2.433600e+02
## part_01_electrons 0.00 1.576400e+02 1.576400e+02
## part_01_mean 0.00 5.220000e+00 5.220000e+00
## part_01_std 0.00 5.590000e+00 5.590000e+00
## part_01_max 0.00 2.716000e+01 2.716000e+01
## part_01_max_over_std 0.00 1.017200e+02 1.017200e+02
## part_01_skewness 0.00 6.690000e+00 6.690000e+00
## part_01_parts 0.00 2.100000e+01 2.100000e+01
## part_01_shape_O3 89.25 4.165646e+07 4.165637e+07
## part_01_shape_O4 2216.00 2.322135e+14 2.322135e+14
## part_01_shape_O5 14130.00 2.506764e+20 2.506764e+20
## part_01_shape_FL 65.43 2.635300e+17 2.635300e+17
## part_01_shape_O3_norm 0.23 3.580000e+00 3.350000e+00
## part_01_shape_O4_norm 0.02 1.540000e+00 1.530000e+00
## part_01_shape_O5_norm 0.00 8.000000e-02 8.000000e-02
## part_01_shape_FL_norm 0.00 2.574000e+01 2.574000e+01
## part_01_shape_I1 339.48 9.501688e+10 9.501688e+10
## part_01_shape_I2 21129.61 1.397133e+21 1.397133e+21
## part_01_shape_I3 35303.34 6.592183e+21 6.592183e+21
## part_01_shape_I4 29.81 1.982877e+17 1.982877e+17
## part_01_shape_I5 6.06 1.547928e+17 1.547928e+17
## part_01_shape_I6 13073.36 2.349659e+18 2.349659e+18
## part_01_shape_I1_norm 0.06 2.130000e+01 2.124000e+01
## part_01_shape_I2_norm 0.00 2.791000e+01 2.791000e+01
## part_01_shape_I3_norm 0.00 3.915300e+02 3.915300e+02
## part_01_shape_I4_norm 0.00 2.697000e+01 2.697000e+01
## part_01_shape_I5_norm 0.00 2.780000e+01 2.780000e+01
## part_01_shape_I6_norm 0.00 6.384000e+01 6.383000e+01
## part_01_shape_M000 32.00 3.042000e+04 3.038800e+04
## part_01_shape_CI -46.43 4.729000e+01 9.373000e+01
## part_01_shape_E3_E1 0.01 9.800000e-01 9.700000e-01
## part_01_shape_E2_E1 0.02 9.900000e-01 9.800000e-01
## part_01_shape_E3_E2 0.03 1.000000e+00 9.600000e-01
## part_01_shape_sqrt_E1 1.15 3.625000e+01 3.510000e+01
## part_01_shape_sqrt_E2 0.80 1.805000e+01 1.725000e+01
## part_01_shape_sqrt_E3 0.56 9.210000e+00 8.660000e+00
## part_01_density_O3 22.83 2.294476e+07 2.294474e+07
## part_01_density_O4 145.03 7.348530e+13 7.348530e+13
## part_01_density_O5 236.79 4.557089e+19 4.557089e+19
## part_01_density_FL 5.11 7.699235e+16 7.699235e+16
## part_01_density_O3_norm 0.05 8.070000e+00 8.020000e+00
## part_01_density_O4_norm 0.00 5.070000e+00 5.070000e+00
## part_01_density_O5_norm 0.00 5.000000e-01 5.000000e-01
## part_01_density_FL_norm 0.00 2.100700e+02 2.100700e+02
## part_01_density_I1 86.58 4.981838e+10 4.981838e+10
## part_01_density_I2 1374.54 2.861432e+20 2.861432e+20
## part_01_density_I3 2354.70 2.039374e+21 2.039374e+21
## part_01_density_I4 2.23 6.462729e+16 6.462729e+16
## part_01_density_I5 0.31 6.385940e+16 6.385940e+16
## part_01_density_I6 852.68 7.736718e+17 7.736718e+17
## part_01_density_I1_norm 0.00 1.053400e+02 1.053400e+02
## part_01_density_I2_norm 0.00 6.034400e+02 6.034400e+02
## part_01_density_I3_norm 0.00 7.915240e+03 7.915240e+03
## part_01_density_I4_norm 0.00 2.001900e+02 2.001900e+02
## part_01_density_I5_norm 0.00 1.936100e+02 1.936100e+02
## part_01_density_I6_norm 0.00 4.571900e+02 4.571900e+02
## part_01_density_M000 8.23 1.970525e+04 1.969702e+04
## part_01_density_CI -51.41 5.938000e+01 1.107900e+02
## part_01_density_E3_E1 0.01 9.800000e-01 9.700000e-01
## part_01_density_E2_E1 0.02 1.000000e+00 9.800000e-01
## part_01_density_E3_E2 0.04 1.000000e+00 9.600000e-01
## part_01_density_sqrt_E1 1.14 3.493000e+01 3.378000e+01
## part_01_density_sqrt_E2 0.80 1.739000e+01 1.659000e+01
## part_01_density_sqrt_E3 0.55 9.390000e+00 8.840000e+00
## part_01_shape_Z_7_3 7.68 1.797000e+02 1.720200e+02
## part_01_shape_Z_0_0 2.76 8.522000e+01 8.245000e+01
## part_01_shape_Z_7_0 1.56 1.060000e+02 1.044400e+02
## part_01_shape_Z_7_1 5.52 1.366600e+02 1.311400e+02
## part_01_shape_Z_3_0 1.10 7.089000e+01 6.980000e+01
## part_01_shape_Z_5_2 5.77 1.458900e+02 1.401200e+02
## part_01_shape_Z_6_1 1.80 1.547400e+02 1.529400e+02
## part_01_shape_Z_3_1 3.70 1.003600e+02 9.666000e+01
## part_01_shape_Z_6_0 0.13 7.558000e+01 7.544000e+01
## part_01_shape_Z_2_1 2.79 1.460700e+02 1.432700e+02
## part_01_shape_Z_6_3 4.05 2.224800e+02 2.184200e+02
## part_01_shape_Z_2_0 1.41 9.706000e+01 9.566000e+01
## part_01_shape_Z_6_2 3.11 1.931300e+02 1.900300e+02
## part_01_shape_Z_5_0 2.02 9.489000e+01 9.287000e+01
## part_01_shape_Z_5_1 3.80 1.211500e+02 1.173400e+02
## part_01_shape_Z_4_2 3.08 1.902800e+02 1.872000e+02
## part_01_shape_Z_1_0 0.84 2.820000e+00 1.970000e+00
## part_01_shape_Z_4_1 2.00 1.590400e+02 1.570400e+02
## part_01_shape_Z_7_2 6.76 1.604600e+02 1.537000e+02
## part_01_shape_Z_4_0 0.25 8.867000e+01 8.842000e+01
## part_01_density_Z_7_3 6.16 1.480400e+02 1.418800e+02
## part_01_density_Z_0_0 1.40 6.859000e+01 6.719000e+01
## part_01_density_Z_7_0 2.64 8.467000e+01 8.204000e+01
## part_01_density_Z_7_1 4.47 1.108800e+02 1.064100e+02
## part_01_density_Z_3_0 1.71 5.888000e+01 5.717000e+01
## part_01_density_Z_5_2 4.79 1.214700e+02 1.166800e+02
## part_01_density_Z_6_1 0.90 1.201600e+02 1.192600e+02
## part_01_density_Z_3_1 2.99 8.267000e+01 7.968000e+01
## part_01_density_Z_6_0 0.06 7.012000e+01 7.006000e+01
## part_01_density_Z_2_1 1.42 1.134800e+02 1.120600e+02
## part_01_density_Z_6_3 2.05 1.735800e+02 1.715300e+02
## part_01_density_Z_2_0 0.54 7.743000e+01 7.689000e+01
## part_01_density_Z_6_2 1.57 1.594500e+02 1.578800e+02
## part_01_density_Z_5_0 2.05 8.068000e+01 7.863000e+01
## part_01_density_Z_5_1 3.88 1.032900e+02 9.940000e+01
## part_01_density_Z_4_2 1.58 1.494100e+02 1.478300e+02
## part_01_density_Z_1_0 0.81 2.820000e+00 2.010000e+00
## part_01_density_Z_4_1 0.90 1.296200e+02 1.287200e+02
## part_01_density_Z_7_2 5.46 1.329300e+02 1.274800e+02
## part_01_density_Z_4_0 0.10 7.350000e+01 7.340000e+01
## dict_atom_non_h_count 0.00 1.040000e+02 1.040000e+02
## dict_atom_non_h_electron_sum 0.00 6.940000e+02 6.940000e+02
## skeleton_cycle_4 0.00 6.300000e+02 6.300000e+02
## skeleton_diameter 0.00 2.020000e+02 2.020000e+02
## skeleton_cycle_6 0.00 2.700000e+01 2.700000e+01
## skeleton_cycle_7 0.00 1.700000e+01 1.700000e+01
## skeleton_closeness_006_008 0.00 1.600000e+02 1.600000e+02
## skeleton_closeness_002_004 0.00 1.900000e+01 1.900000e+01
## skeleton_cycle_3 0.00 1.910000e+02 1.910000e+02
## skeleton_avg_degree 0.00 5.980000e+00 5.980000e+00
## skeleton_closeness_004_006 0.00 2.070000e+02 2.070000e+02
## skeleton_closeness_010_012 0.00 9.100000e+01 9.100000e+01
## skeleton_closeness_012_014 0.00 1.210000e+02 1.210000e+02
## skeleton_edges 0.00 1.996000e+03 1.996000e+03
## skeleton_radius 0.00 1.010000e+02 1.010000e+02
## skeleton_cycle_8_plus 0.00 4.240000e+02 4.240000e+02
## skeleton_closeness_020_030 0.00 8.600000e+01 8.600000e+01
## skeleton_deg_5_plus 0.00 6.330000e+02 6.330000e+02
## skeleton_closeness_016_018 0.00 5.600000e+01 5.600000e+01
## skeleton_closeness_008_010 0.00 1.090000e+02 1.090000e+02
## skeleton_closeness_018_020 0.00 6.000000e+01 6.000000e+01
## skeleton_average_clustering 0.00 1.200000e-01 1.200000e-01
## skeleton_closeness_040_050 0.00 5.200000e+02 5.200000e+02
## skeleton_closeness_014_016 0.00 9.200000e+01 9.200000e+01
## skeleton_center 1.00 8.400000e+01 8.300000e+01
## skeleton_closeness_000_002 0.00 1.000000e+00 1.000000e+00
## skeleton_density 0.00 1.000000e+00 1.000000e+00
## skeleton_closeness_030_040 0.00 4.300000e+02 4.300000e+02
## skeleton_deg_4 0.00 3.600000e+01 3.600000e+01
## skeleton_deg_0 0.00 1.000000e+00 1.000000e+00
## skeleton_deg_1 0.00 3.100000e+01 3.100000e+01
## skeleton_deg_2 0.00 3.200000e+02 3.200000e+02
## skeleton_deg_3 0.00 3.900000e+01 3.900000e+01
## skeleton_graph_clique_number 1.00 4.000000e+00 3.000000e+00
## skeleton_nodes 1.00 6.680000e+02 6.670000e+02
## skeleton_cycles 0.00 1.329000e+03 1.329000e+03
## skeleton_cycle_5 0.00 6.700000e+01 6.700000e+01
## skeleton_closeness_050_plus 0.00 2.100000e+01 2.100000e+01
## skeleton_periphery 1.00 3.500000e+01 3.400000e+01
## local_volume 97.34 1.186159e+04 1.176426e+04
## local_electrons 0.36 1.713300e+02 1.709700e+02
## local_mean 0.00 2.400000e-01 2.400000e-01
## local_std 0.02 1.080000e+00 1.060000e+00
## local_min 0.00 0.000000e+00 0.000000e+00
## local_max 0.11 2.716000e+01 2.705000e+01
## local_max_over_std 3.13 1.017200e+02 9.860000e+01
## local_skewness 0.03 2.360000e+00 2.330000e+00
## part_00_shape_segments_count 1.00 1.145770e+05 1.145760e+05
## part_00_density_segments_count 1.00 1.145770e+05 1.145760e+05
## part_00_volume 2.05 3.046700e+02 3.026200e+02
## part_00_electrons 0.36 1.701100e+02 1.697500e+02
## part_00_mean 0.10 4.550000e+00 4.450000e+00
## part_00_std 0.00 5.240000e+00 5.240000e+00
## part_00_max 0.11 2.716000e+01 2.705000e+01
## part_00_max_over_std 3.13 1.017200e+02 9.860000e+01
## part_00_skewness 0.00 6.650000e+00 6.640000e+00
## part_00_parts 1.00 2.100000e+01 2.000000e+01
## part_00_shape_O3 2507.42 4.934517e+07 4.934266e+07
## part_00_shape_O4 2028051.23 3.963663e+14 3.963663e+14
## part_00_shape_O5 528951831.90 7.138074e+20 7.138074e+20
## part_00_shape_FL 190921.02 3.849338e+17 3.849338e+17
## part_00_shape_O3_norm 0.23 2.790000e+00 2.560000e+00
## part_00_shape_O4_norm 0.02 1.370000e+00 1.350000e+00
## part_00_shape_O5_norm 0.00 6.000000e-02 6.000000e-02
## part_00_shape_FL_norm 0.00 1.130000e+01 1.130000e+01
## part_00_shape_I1 30313.66 1.163570e+11 1.163569e+11
## part_00_shape_I2 230223141.60 1.976908e+21 1.976908e+21
## part_00_shape_I3 216835632.70 9.674008e+21 9.674008e+21
## part_00_shape_I4 77911.39 2.842231e+17 2.842231e+17
## part_00_shape_I5 876.44 2.170827e+17 2.170827e+17
## part_00_shape_I6 26982498.61 3.257909e+18 3.257909e+18
## part_00_shape_I1_norm 0.06 1.717000e+01 1.711000e+01
## part_00_shape_I2_norm 0.00 2.590000e+01 2.590000e+01
## part_00_shape_I3_norm 0.00 1.719500e+02 1.719400e+02
## part_00_shape_I4_norm 0.00 7.900000e+00 7.900000e+00
## part_00_shape_I5_norm 0.00 5.640000e+00 5.640000e+00
## part_00_shape_I6_norm 0.00 2.842000e+01 2.841000e+01
## part_00_shape_M000 256.00 3.808400e+04 3.782800e+04
## part_00_shape_CI -36.84 2.782000e+01 6.466000e+01
## part_00_shape_E3_E1 0.01 9.800000e-01 9.700000e-01
## part_00_shape_E2_E1 0.02 1.000000e+00 9.800000e-01
## part_00_shape_E3_E2 0.03 9.900000e-01 9.600000e-01
## part_00_shape_sqrt_E1 1.95 3.660000e+01 3.466000e+01
## part_00_shape_sqrt_E2 1.23 1.873000e+01 1.749000e+01
## part_00_shape_sqrt_E3 1.04 9.560000e+00 8.510000e+00
## part_00_density_O3 473.57 2.471487e+07 2.471440e+07
## part_00_density_O4 65562.68 8.971522e+13 8.971521e+13
## part_00_density_O5 2774641.70 6.328716e+19 6.328716e+19
## part_00_density_FL 6632.07 9.725088e+16 9.725088e+16
## part_00_density_O3_norm 0.05 5.630000e+00 5.570000e+00
## part_00_density_O4_norm 0.00 5.690000e+00 5.690000e+00
## part_00_density_O5_norm 0.00 5.700000e-01 5.700000e-01
## part_00_density_FL_norm 0.00 1.974900e+02 1.974900e+02
## part_00_density_I1 6149.24 5.394538e+10 5.394537e+10
## part_00_density_I2 8128643.59 3.507718e+20 3.507718e+20
## part_00_density_I3 9396579.27 2.377636e+21 2.377636e+21
## part_00_density_I4 2778.48 7.447342e+16 7.447342e+16
## part_00_density_I5 209.43 7.340522e+16 7.340522e+16
## part_00_density_I6 1109958.90 9.856860e+17 9.856860e+17
## part_00_density_I1_norm 0.00 1.027800e+02 1.027700e+02
## part_00_density_I2_norm 0.00 8.189300e+02 8.189300e+02
## part_00_density_I3_norm 0.00 6.758270e+03 6.758270e+03
## part_00_density_I4_norm 0.00 1.713100e+02 1.713100e+02
## part_00_density_I5_norm 0.00 1.538600e+02 1.538600e+02
## part_00_density_I6_norm 0.00 3.505200e+02 3.505200e+02
## part_00_density_M000 45.14 2.126414e+04 2.121900e+04
## part_00_density_CI -43.46 3.353000e+01 7.699000e+01
## part_00_density_E3_E1 0.01 9.800000e-01 9.600000e-01
## part_00_density_E2_E1 0.02 1.000000e+00 9.800000e-01
## part_00_density_E3_E2 0.04 1.000000e+00 9.600000e-01
## part_00_density_sqrt_E1 1.84 3.492000e+01 3.308000e+01
## part_00_density_sqrt_E2 1.22 1.808000e+01 1.685000e+01
## part_00_density_sqrt_E3 1.03 9.420000e+00 8.390000e+00
## part_00_shape_Z_7_3 8.04 2.002700e+02 1.922300e+02
## part_00_shape_Z_0_0 7.82 9.535000e+01 8.753000e+01
## part_00_shape_Z_7_0 2.38 1.127200e+02 1.103400e+02
## part_00_shape_Z_7_1 5.58 1.470700e+02 1.414900e+02
## part_00_shape_Z_3_0 1.72 7.518000e+01 7.346000e+01
## part_00_shape_Z_5_2 6.21 1.573400e+02 1.511300e+02
## part_00_shape_Z_6_1 3.01 1.663500e+02 1.633400e+02
## part_00_shape_Z_3_1 4.07 1.090600e+02 1.049900e+02
## part_00_shape_Z_6_0 0.23 7.771000e+01 7.747000e+01
## part_00_shape_Z_2_1 6.70 1.563600e+02 1.496600e+02
## part_00_shape_Z_6_3 6.00 2.367100e+02 2.307100e+02
## part_00_shape_Z_2_0 4.13 1.048500e+02 1.007200e+02
## part_00_shape_Z_6_2 4.72 2.102200e+02 2.055000e+02
## part_00_shape_Z_5_0 1.59 9.717000e+01 9.558000e+01
## part_00_shape_Z_5_1 5.02 1.309500e+02 1.259300e+02
## part_00_shape_Z_4_2 6.14 2.035500e+02 1.974000e+02
## part_00_shape_Z_1_0 0.96 2.030000e+00 1.070000e+00
## part_00_shape_Z_4_1 4.09 1.727100e+02 1.686200e+02
## part_00_shape_Z_7_2 7.10 1.760900e+02 1.689900e+02
## part_00_shape_Z_4_0 0.10 9.550000e+01 9.540000e+01
## part_00_density_Z_7_3 5.98 1.513400e+02 1.453600e+02
## part_00_density_Z_0_0 3.28 7.125000e+01 6.797000e+01
## part_00_density_Z_7_0 2.15 8.731000e+01 8.516000e+01
## part_00_density_Z_7_1 4.49 1.139200e+02 1.094300e+02
## part_00_density_Z_3_0 1.26 6.166000e+01 6.041000e+01
## part_00_density_Z_5_2 4.70 1.248900e+02 1.201900e+02
## part_00_density_Z_6_1 1.75 1.257900e+02 1.240400e+02
## part_00_density_Z_3_1 3.02 8.472000e+01 8.170000e+01
## part_00_density_Z_6_0 0.21 6.952000e+01 6.931000e+01
## part_00_density_Z_2_1 4.01 1.181000e+02 1.140900e+02
## part_00_density_Z_6_3 3.04 1.806000e+02 1.775600e+02
## part_00_density_Z_2_0 2.86 8.113000e+01 7.827000e+01
## part_00_density_Z_6_2 2.67 1.672500e+02 1.645900e+02
## part_00_density_Z_5_0 1.02 8.249000e+01 8.148000e+01
## part_00_density_Z_5_1 3.85 1.066300e+02 1.027800e+02
## part_00_density_Z_4_2 2.98 1.548900e+02 1.519000e+02
## part_00_density_Z_1_0 0.91 2.020000e+00 1.110000e+00
## part_00_density_Z_4_1 1.93 1.360200e+02 1.340900e+02
## part_00_density_Z_7_2 5.11 1.363800e+02 1.312700e+02
## part_00_density_Z_4_0 0.28 7.463000e+01 7.435000e+01
## part_02_shape_segments_count 0.00 4.365300e+04 4.365300e+04
## part_02_density_segments_count 0.00 4.365300e+04 4.365300e+04
## part_02_volume 0.00 2.114300e+02 2.114300e+02
## part_02_electrons 0.00 1.458300e+02 1.458300e+02
## part_02_mean 0.00 6.250000e+00 6.250000e+00
## part_02_std 0.00 5.890000e+00 5.890000e+00
## part_02_max 0.00 2.716000e+01 2.716000e+01
## part_02_max_over_std 0.00 1.017200e+02 1.017200e+02
## part_02_skewness 0.00 6.550000e+00 6.550000e+00
## part_02_parts 0.00 1.600000e+01 1.600000e+01
## part_02_shape_O3 0.00 3.508386e+07 3.508386e+07
## part_02_shape_O4 0.00 1.446590e+14 1.446590e+14
## part_02_shape_O5 0.00 1.204439e+20 1.204439e+20
## part_02_shape_FL 0.00 1.817407e+17 1.817407e+17
## part_02_shape_O3_norm 0.00 1.493000e+01 1.493000e+01
## part_02_shape_O4_norm 0.00 2.080000e+00 2.080000e+00
## part_02_shape_O5_norm 0.00 1.000000e-01 1.000000e-01
## part_02_shape_FL_norm 0.00 3.842000e+01 3.842000e+01
## part_02_shape_I1 0.00 7.654599e+10 7.654599e+10
## part_02_shape_I2 0.00 9.683102e+20 9.683102e+20
## part_02_shape_I3 0.00 4.644392e+21 4.644392e+21
## part_02_shape_I4 0.00 1.392658e+17 1.392658e+17
## part_02_shape_I5 0.00 1.152230e+17 1.152230e+17
## part_02_shape_I6 0.00 1.665739e+18 1.665739e+18
## part_02_shape_I1_norm 0.00 2.279300e+02 2.279300e+02
## part_02_shape_I2_norm 0.00 1.057300e+03 1.057300e+03
## part_02_shape_I3_norm 0.00 5.081539e+04 5.081539e+04
## part_02_shape_I4_norm 0.00 4.125000e+01 4.125000e+01
## part_02_shape_I5_norm 0.00 4.314000e+01 4.314000e+01
## part_02_shape_I6_norm 0.00 2.296000e+03 2.296000e+03
## part_02_shape_M000 0.00 2.642900e+04 2.642900e+04
## part_02_shape_CI -52.54 4.695000e+01 9.948000e+01
## part_02_shape_E3_E1 0.00 9.800000e-01 9.800000e-01
## part_02_shape_E2_E1 0.00 1.000000e+00 1.000000e+00
## part_02_shape_E3_E2 0.00 1.000000e+00 1.000000e+00
## part_02_shape_sqrt_E1 0.00 3.586000e+01 3.586000e+01
## part_02_shape_sqrt_E2 0.00 1.710000e+01 1.710000e+01
## part_02_shape_sqrt_E3 0.00 9.000000e+00 9.000000e+00
## part_02_density_O3 0.00 2.102227e+07 2.102227e+07
## part_02_density_O4 0.00 6.008270e+13 6.008270e+13
## part_02_density_O5 0.00 3.318172e+19 3.318172e+19
## part_02_density_FL -3.25 6.358056e+16 6.358056e+16
## part_02_density_O3_norm 0.00 3.338000e+01 3.338000e+01
## part_02_density_O4_norm 0.00 6.140000e+00 6.140000e+00
## part_02_density_O5_norm 0.00 4.000000e-01 4.000000e-01
## part_02_density_FL_norm 0.00 2.060900e+02 2.060900e+02
## part_02_density_I1 0.00 4.545869e+10 4.545869e+10
## part_02_density_I2 0.00 2.268308e+20 2.268308e+20
## part_02_density_I3 0.00 1.708350e+21 1.708350e+21
## part_02_density_I4 -0.68 5.314969e+16 5.314969e+16
## part_02_density_I5 0.00 5.339712e+16 5.339712e+16
## part_02_density_I6 0.00 5.813755e+17 5.813755e+17
## part_02_density_I1_norm 0.00 1.140720e+03 1.140720e+03
## part_02_density_I2_norm 0.00 2.649025e+04 2.649025e+04
## part_02_density_I3_norm 0.00 1.272960e+06 1.272960e+06
## part_02_density_I4_norm 0.00 2.099000e+02 2.099000e+02
## part_02_density_I5_norm 0.00 2.124500e+02 2.124500e+02
## part_02_density_I6_norm 0.00 2.569495e+04 2.569495e+04
## part_02_density_M000 0.00 1.822935e+04 1.822935e+04
## part_02_density_CI -55.31 4.601000e+01 1.013200e+02
## part_02_density_E3_E1 0.00 9.800000e-01 9.800000e-01
## part_02_density_E2_E1 0.00 1.000000e+00 1.000000e+00
## part_02_density_E3_E2 0.00 1.000000e+00 1.000000e+00
## part_02_density_sqrt_E1 0.00 3.482000e+01 3.482000e+01
## part_02_density_sqrt_E2 0.00 1.649000e+01 1.649000e+01
## part_02_density_sqrt_E3 0.00 9.410000e+00 9.410000e+00
## part_02_shape_Z_7_3 0.00 1.703000e+02 1.703000e+02
## part_02_shape_Z_0_0 0.00 7.943000e+01 7.943000e+01
## part_02_shape_Z_7_0 0.00 9.981000e+01 9.981000e+01
## part_02_shape_Z_7_1 0.00 1.275800e+02 1.275800e+02
## part_02_shape_Z_3_0 0.00 6.789000e+01 6.789000e+01
## part_02_shape_Z_5_2 0.00 1.353100e+02 1.353100e+02
## part_02_shape_Z_6_1 0.00 1.446900e+02 1.446900e+02
## part_02_shape_Z_3_1 0.00 9.384000e+01 9.384000e+01
## part_02_shape_Z_6_0 0.00 7.342000e+01 7.342000e+01
## part_02_shape_Z_2_1 0.00 1.366300e+02 1.366300e+02
## part_02_shape_Z_6_3 0.00 2.082200e+02 2.082200e+02
## part_02_shape_Z_2_0 0.00 9.024000e+01 9.024000e+01
## part_02_shape_Z_6_2 0.00 1.807200e+02 1.807200e+02
## part_02_shape_Z_5_0 0.00 9.018000e+01 9.018000e+01
## part_02_shape_Z_5_1 0.00 1.127000e+02 1.127000e+02
## part_02_shape_Z_4_2 0.00 1.774100e+02 1.774100e+02
## part_02_shape_Z_1_0 0.00 3.300000e+00 3.300000e+00
## part_02_shape_Z_4_1 0.00 1.468800e+02 1.468800e+02
## part_02_shape_Z_7_2 0.00 1.516700e+02 1.516700e+02
## part_02_shape_Z_4_0 0.00 8.309000e+01 8.309000e+01
## part_02_density_Z_7_3 0.00 1.444500e+02 1.444500e+02
## part_02_density_Z_0_0 0.00 6.597000e+01 6.597000e+01
## part_02_density_Z_7_0 0.00 8.113000e+01 8.113000e+01
## part_02_density_Z_7_1 0.00 1.078800e+02 1.078800e+02
## part_02_density_Z_3_0 0.00 5.700000e+01 5.700000e+01
## part_02_density_Z_5_2 0.00 1.176300e+02 1.176300e+02
## part_02_density_Z_6_1 0.00 1.144000e+02 1.144000e+02
## part_02_density_Z_3_1 0.00 8.026000e+01 8.026000e+01
## part_02_density_Z_6_0 0.00 7.019000e+01 7.019000e+01
## part_02_density_Z_2_1 0.00 1.088600e+02 1.088600e+02
## part_02_density_Z_6_3 0.00 1.673400e+02 1.673400e+02
## part_02_density_Z_2_0 0.00 7.486000e+01 7.486000e+01
## part_02_density_Z_6_2 0.00 1.509700e+02 1.509700e+02
## part_02_density_Z_5_0 0.00 7.780000e+01 7.780000e+01
## part_02_density_Z_5_1 0.00 9.966000e+01 9.966000e+01
## part_02_density_Z_4_2 0.00 1.440800e+02 1.440800e+02
## part_02_density_Z_1_0 0.00 3.300000e+00 3.300000e+00
## part_02_density_Z_4_1 0.00 1.228000e+02 1.228000e+02
## part_02_density_Z_7_2 0.00 1.292900e+02 1.292900e+02
## part_02_density_Z_4_0 0.00 7.200000e+01 7.200000e+01
## part_step_FoFc_std_min 2.80 2.800000e+00 0.000000e+00
## part_step_FoFc_std_max 4.05 4.050000e+00 0.000000e+00
## part_step_FoFc_std_step 0.50 5.000000e-01 0.000000e+00
## skew kurtosis se
## res_name* -0.23 -0.94 1.640000e+00
## local_res_atom_non_h_count 1.34 1.32 3.200000e-01
## local_res_atom_non_h_electron_sum 1.37 1.37 2.130000e+00
## part_01_shape_segments_count 28.30 1024.26 4.083000e+01
## part_01_density_segments_count 28.30 1024.26 4.083000e+01
## part_01_volume 2.66 8.07 8.400000e-01
## part_01_electrons 2.52 7.26 5.000000e-01
## part_01_mean 4.18 29.04 1.000000e-02
## part_01_std 6.88 73.04 1.000000e-02
## part_01_max 6.26 62.29 4.000000e-02
## part_01_max_over_std 3.46 19.85 1.900000e-01
## part_01_skewness 7.10 80.94 1.000000e-02
## part_01_parts 9.20 167.90 2.000000e-02
## part_01_shape_O3 6.12 45.03 8.648647e+04
## part_01_shape_O4 10.13 120.86 3.154135e+11
## part_01_shape_O5 13.74 222.73 2.697389e+17
## part_01_shape_FL 12.14 174.86 2.936166e+14
## part_01_shape_O3_norm 2.32 8.30 1.000000e-02
## part_01_shape_O4_norm 4.86 44.05 0.000000e+00
## part_01_shape_O5_norm 7.00 72.36 0.000000e+00
## part_01_shape_FL_norm 21.59 532.59 2.000000e-02
## part_01_shape_I1 8.76 84.64 1.586106e+08
## part_01_shape_I2 23.20 676.07 9.320261e+17
## part_01_shape_I3 12.14 162.49 8.413673e+18
## part_01_shape_I4 13.87 229.30 2.029711e+14
## part_01_shape_I5 16.73 318.08 1.515606e+14
## part_01_shape_I6 11.05 131.87 3.270997e+15
## part_01_shape_I1_norm 6.90 74.33 3.000000e-02
## part_01_shape_I2_norm 20.89 521.70 2.000000e-02
## part_01_shape_I3_norm 19.02 411.31 3.500000e-01
## part_01_shape_I4_norm 22.82 596.95 2.000000e-02
## part_01_shape_I5_norm 23.48 635.03 2.000000e-02
## part_01_shape_I6_norm 15.30 315.66 5.000000e-02
## part_01_shape_M000 2.66 8.09 1.049200e+02
## part_01_shape_CI 0.55 23.72 1.100000e-01
## part_01_shape_E3_E1 0.99 0.19 0.000000e+00
## part_01_shape_E2_E1 0.26 -1.07 1.000000e-02
## part_01_shape_E3_E2 -0.24 -0.90 1.000000e-02
## part_01_shape_sqrt_E1 1.77 3.55 1.300000e-01
## part_01_shape_sqrt_E2 1.48 1.95 6.000000e-02
## part_01_shape_sqrt_E3 1.33 2.01 3.000000e-02
## part_01_density_O3 6.23 46.60 4.841847e+04
## part_01_density_O4 9.42 105.50 9.550553e+10
## part_01_density_O5 12.99 222.19 4.250702e+16
## part_01_density_FL 10.75 135.63 9.632260e+13
## part_01_density_O3_norm 3.33 23.21 1.000000e-02
## part_01_density_O4_norm 8.98 163.90 0.000000e+00
## part_01_density_O5_norm 15.55 396.74 0.000000e+00
## part_01_density_FL_norm 28.00 918.60 1.300000e-01
## part_01_density_I1 8.83 85.25 8.865151e+07
## part_01_density_I2 18.35 426.86 2.198730e+17
## part_01_density_I3 12.01 155.67 2.657662e+18
## part_01_density_I4 13.65 218.67 7.315671e+13
## part_01_density_I5 17.17 329.27 6.186915e+13
## part_01_density_I6 11.65 147.22 1.084454e+15
## part_01_density_I1_norm 12.71 233.20 1.000000e-01
## part_01_density_I2_norm 36.32 1461.61 3.300000e-01
## part_01_density_I3_norm 25.35 706.11 5.770000e+00
## part_01_density_I4_norm 27.14 863.28 1.300000e-01
## part_01_density_I5_norm 26.41 818.51 1.200000e-01
## part_01_density_I6_norm 19.58 445.39 3.700000e-01
## part_01_density_M000 2.52 7.27 6.263000e+01
## part_01_density_CI 0.82 26.24 1.200000e-01
## part_01_density_E3_E1 0.96 0.08 0.000000e+00
## part_01_density_E2_E1 0.24 -1.10 1.000000e-02
## part_01_density_E3_E2 -0.26 -0.92 1.000000e-02
## part_01_density_sqrt_E1 1.78 3.50 1.300000e-01
## part_01_density_sqrt_E2 1.55 2.19 6.000000e-02
## part_01_density_sqrt_E3 1.47 2.61 3.000000e-02
## part_01_shape_Z_7_3 1.62 2.30 7.600000e-01
## part_01_shape_Z_0_0 1.36 1.60 3.500000e-01
## part_01_shape_Z_7_0 2.03 4.44 3.500000e-01
## part_01_shape_Z_7_1 1.69 2.58 5.400000e-01
## part_01_shape_Z_3_0 1.61 2.56 2.600000e-01
## part_01_shape_Z_5_2 1.55 2.09 6.000000e-01
## part_01_shape_Z_6_1 1.56 2.17 5.900000e-01
## part_01_shape_Z_3_1 1.53 2.17 3.900000e-01
## part_01_shape_Z_6_0 1.71 2.73 3.000000e-01
## part_01_shape_Z_2_1 1.51 2.20 5.700000e-01
## part_01_shape_Z_6_3 1.63 2.71 8.500000e-01
## part_01_shape_Z_2_0 1.33 1.43 4.100000e-01
## part_01_shape_Z_6_2 1.61 2.52 7.800000e-01
## part_01_shape_Z_5_0 1.67 2.64 3.500000e-01
## part_01_shape_Z_5_1 1.56 2.12 5.100000e-01
## part_01_shape_Z_4_2 1.57 2.53 7.400000e-01
## part_01_shape_Z_1_0 0.81 0.75 1.000000e-02
## part_01_shape_Z_4_1 1.50 2.11 6.500000e-01
## part_01_shape_Z_7_2 1.62 2.19 6.900000e-01
## part_01_shape_Z_4_0 1.42 1.75 3.700000e-01
## part_01_density_Z_7_3 1.68 2.49 6.100000e-01
## part_01_density_Z_0_0 1.22 1.13 2.800000e-01
## part_01_density_Z_7_0 2.02 4.31 3.000000e-01
## part_01_density_Z_7_1 1.74 2.74 4.500000e-01
## part_01_density_Z_3_0 1.76 3.22 2.100000e-01
## part_01_density_Z_5_2 1.61 2.32 4.800000e-01
## part_01_density_Z_6_1 1.40 1.48 5.000000e-01
## part_01_density_Z_3_1 1.66 2.80 3.000000e-01
## part_01_density_Z_6_0 1.58 2.09 2.900000e-01
## part_01_density_Z_2_1 1.39 1.78 4.400000e-01
## part_01_density_Z_6_3 1.52 2.11 6.800000e-01
## part_01_density_Z_2_0 1.16 0.87 3.300000e-01
## part_01_density_Z_6_2 1.47 1.84 6.300000e-01
## part_01_density_Z_5_0 1.74 2.86 2.900000e-01
## part_01_density_Z_5_1 1.61 2.35 4.100000e-01
## part_01_density_Z_4_2 1.47 2.05 5.800000e-01
## part_01_density_Z_1_0 0.79 0.69 1.000000e-02
## part_01_density_Z_4_1 1.38 1.64 5.100000e-01
## part_01_density_Z_7_2 1.68 2.43 5.600000e-01
## part_01_density_Z_4_0 1.27 1.13 3.200000e-01
## dict_atom_non_h_count 1.44 2.34 3.300000e-01
## dict_atom_non_h_electron_sum 1.46 2.30 2.180000e+00
## skeleton_cycle_4 23.47 569.78 4.900000e-01
## skeleton_diameter 1.85 3.80 6.800000e-01
## skeleton_cycle_6 23.41 565.05 2.000000e-02
## skeleton_cycle_7 25.23 664.24 1.000000e-02
## skeleton_closeness_006_008 7.27 59.69 2.900000e-01
## skeleton_closeness_002_004 24.83 633.74 1.000000e-02
## skeleton_cycle_3 22.56 511.53 1.700000e-01
## skeleton_avg_degree -0.90 4.19 1.000000e-02
## skeleton_closeness_004_006 15.83 302.90 1.800000e-01
## skeleton_closeness_010_012 3.66 14.14 2.400000e-01
## skeleton_closeness_012_014 4.09 22.84 2.300000e-01
## skeleton_edges 12.74 231.88 2.000000e+00
## skeleton_radius 1.83 3.71 3.400000e-01
## skeleton_cycle_8_plus 22.98 538.55 3.500000e-01
## skeleton_closeness_020_030 2.30 4.96 2.700000e-01
## skeleton_deg_5_plus 22.88 531.83 5.300000e-01
## skeleton_closeness_016_018 2.94 10.07 1.400000e-01
## skeleton_closeness_008_010 4.91 26.02 2.900000e-01
## skeleton_closeness_018_020 3.56 20.28 1.200000e-01
## skeleton_average_clustering 20.33 424.88 0.000000e+00
## skeleton_closeness_040_050 22.78 545.91 4.500000e-01
## skeleton_closeness_014_016 3.91 21.51 1.900000e-01
## skeleton_center 16.48 335.28 7.000000e-02
## skeleton_closeness_000_002 2.46 4.08 1.000000e-02
## skeleton_density 1.62 1.29 1.000000e-02
## skeleton_closeness_030_040 27.09 997.99 2.500000e-01
## skeleton_deg_4 20.67 456.38 3.000000e-02
## skeleton_deg_0 2.46 4.08 1.000000e-02
## skeleton_deg_1 3.32 16.90 7.000000e-02
## skeleton_deg_2 2.33 6.20 1.020000e+00
## skeleton_deg_3 3.88 20.88 9.000000e-02
## skeleton_graph_clique_number -1.48 6.23 1.000000e-02
## skeleton_nodes 3.41 19.64 1.270000e+00
## skeleton_cycles 22.91 534.14 1.100000e+00
## skeleton_cycle_5 22.57 513.45 6.000000e-02
## skeleton_closeness_050_plus 0.74 -0.94 1.300000e-01
## skeleton_periphery 24.41 857.94 2.000000e-02
## local_volume 3.70 18.40 2.889000e+01
## local_electrons 2.41 6.60 5.500000e-01
## local_mean 3.55 19.95 0.000000e+00
## local_std 4.10 23.95 0.000000e+00
## local_min NaN NaN 0.000000e+00
## local_max 6.28 62.54 4.000000e-02
## local_max_over_std 3.50 20.15 1.900000e-01
## local_skewness 4.70 31.63 0.000000e+00
## part_00_shape_segments_count 34.88 1404.42 6.241000e+01
## part_00_density_segments_count 34.88 1404.42 6.241000e+01
## part_00_volume 2.54 7.26 1.010000e+00
## part_00_electrons 2.44 6.78 5.500000e-01
## part_00_mean 4.15 27.27 1.000000e-02
## part_00_std 6.69 67.84 1.000000e-02
## part_00_max 6.28 62.54 4.000000e-02
## part_00_max_over_std 3.50 20.15 1.900000e-01
## part_00_skewness 7.13 81.17 1.000000e-02
## part_00_parts 19.95 527.37 1.000000e-02
## part_00_shape_O3 5.82 41.18 1.073976e+05
## part_00_shape_O4 10.47 132.73 5.086242e+11
## part_00_shape_O5 16.25 329.44 6.126211e+17
## part_00_shape_FL 11.81 165.73 4.444161e+14
## part_00_shape_O3_norm 1.99 5.55 1.000000e-02
## part_00_shape_O4_norm 5.62 67.02 0.000000e+00
## part_00_shape_O5_norm 7.63 89.74 0.000000e+00
## part_00_shape_FL_norm 28.02 1001.60 1.000000e-02
## part_00_shape_I1 8.49 79.68 1.981456e+08
## part_00_shape_I2 20.16 511.89 1.432415e+18
## part_00_shape_I3 11.80 152.36 1.246849e+19
## part_00_shape_I4 13.03 205.69 2.913954e+14
## part_00_shape_I5 15.75 293.76 2.023381e+14
## part_00_shape_I6 10.85 126.89 4.867343e+15
## part_00_shape_I1_norm 6.60 85.53 2.000000e-02
## part_00_shape_I2_norm 33.29 1295.92 1.000000e-02
## part_00_shape_I3_norm 25.05 814.45 1.100000e-01
## part_00_shape_I4_norm 25.07 812.21 0.000000e+00
## part_00_shape_I5_norm 21.23 574.65 0.000000e+00
## part_00_shape_I6_norm 14.05 313.72 2.000000e-02
## part_00_shape_M000 2.54 7.26 1.262700e+02
## part_00_shape_CI -0.04 12.30 1.000000e-01
## part_00_shape_E3_E1 1.12 0.58 0.000000e+00
## part_00_shape_E2_E1 0.33 -1.02 1.000000e-02
## part_00_shape_E3_E2 -0.15 -0.91 1.000000e-02
## part_00_shape_sqrt_E1 1.76 3.51 1.300000e-01
## part_00_shape_sqrt_E2 1.50 1.98 6.000000e-02
## part_00_shape_sqrt_E3 1.40 2.03 3.000000e-02
## part_00_density_O3 6.02 43.67 5.495493e+04
## part_00_density_O4 9.06 96.12 1.229275e+11
## part_00_density_O5 12.23 190.78 6.301671e+16
## part_00_density_FL 10.57 132.85 1.183242e+14
## part_00_density_O3_norm 2.08 8.85 1.000000e-02
## part_00_density_O4_norm 13.03 341.64 0.000000e+00
## part_00_density_O5_norm 19.94 602.58 0.000000e+00
## part_00_density_FL_norm 42.62 1868.47 1.000000e-01
## part_00_density_I1 8.66 82.42 1.015112e+08
## part_00_density_I2 17.35 370.79 2.907839e+17
## part_00_density_I3 11.86 150.46 3.395380e+18
## part_00_density_I4 13.12 202.68 8.726353e+13
## part_00_density_I5 16.57 308.26 7.133601e+13
## part_00_density_I6 11.63 147.23 1.382488e+15
## part_00_density_I1_norm 18.41 537.36 7.000000e-02
## part_00_density_I2_norm 43.65 1930.90 4.100000e-01
## part_00_density_I3_norm 40.84 1751.54 3.490000e+00
## part_00_density_I4_norm 42.29 1847.59 9.000000e-02
## part_00_density_I5_norm 41.86 1820.54 8.000000e-02
## part_00_density_I6_norm 31.49 1189.19 2.000000e-01
## part_00_density_M000 2.44 6.78 6.857000e+01
## part_00_density_CI -0.07 14.74 1.100000e-01
## part_00_density_E3_E1 1.09 0.43 0.000000e+00
## part_00_density_E2_E1 0.31 -1.06 1.000000e-02
## part_00_density_E3_E2 -0.16 -0.94 1.000000e-02
## part_00_density_sqrt_E1 1.76 3.45 1.300000e-01
## part_00_density_sqrt_E2 1.56 2.15 6.000000e-02
## part_00_density_sqrt_E3 1.54 2.65 3.000000e-02
## part_00_shape_Z_7_3 1.54 2.00 8.200000e-01
## part_00_shape_Z_0_0 1.38 1.55 3.800000e-01
## part_00_shape_Z_7_0 1.93 3.96 3.800000e-01
## part_00_shape_Z_7_1 1.62 2.33 5.800000e-01
## part_00_shape_Z_3_0 1.55 2.32 2.800000e-01
## part_00_shape_Z_5_2 1.47 1.80 6.500000e-01
## part_00_shape_Z_6_1 1.51 1.95 6.300000e-01
## part_00_shape_Z_3_1 1.49 1.98 4.200000e-01
## part_00_shape_Z_6_0 1.64 2.45 3.100000e-01
## part_00_shape_Z_2_1 1.49 2.06 6.100000e-01
## part_00_shape_Z_6_3 1.58 2.46 9.100000e-01
## part_00_shape_Z_2_0 1.33 1.36 4.300000e-01
## part_00_shape_Z_6_2 1.55 2.26 8.400000e-01
## part_00_shape_Z_5_0 1.57 2.25 3.800000e-01
## part_00_shape_Z_5_1 1.46 1.79 5.500000e-01
## part_00_shape_Z_4_2 1.53 2.33 7.900000e-01
## part_00_shape_Z_1_0 0.39 -0.42 0.000000e+00
## part_00_shape_Z_4_1 1.45 1.92 6.900000e-01
## part_00_shape_Z_7_2 1.53 1.89 7.400000e-01
## part_00_shape_Z_4_0 1.36 1.55 3.900000e-01
## part_00_density_Z_7_3 1.59 2.18 6.300000e-01
## part_00_density_Z_0_0 1.26 1.18 2.800000e-01
## part_00_density_Z_7_0 1.89 3.75 3.200000e-01
## part_00_density_Z_7_1 1.63 2.36 4.700000e-01
## part_00_density_Z_3_0 1.68 2.93 2.100000e-01
## part_00_density_Z_5_2 1.52 2.05 4.900000e-01
## part_00_density_Z_6_1 1.35 1.37 5.100000e-01
## part_00_density_Z_3_1 1.59 2.58 3.100000e-01
## part_00_density_Z_6_0 1.50 1.89 2.900000e-01
## part_00_density_Z_2_1 1.42 1.80 4.500000e-01
## part_00_density_Z_6_3 1.48 2.04 7.000000e-01
## part_00_density_Z_2_0 1.18 0.90 3.400000e-01
## part_00_density_Z_6_2 1.43 1.76 6.500000e-01
## part_00_density_Z_5_0 1.61 2.41 3.000000e-01
## part_00_density_Z_5_1 1.51 2.02 4.200000e-01
## part_00_density_Z_4_2 1.46 2.05 5.900000e-01
## part_00_density_Z_1_0 0.38 -0.42 0.000000e+00
## part_00_density_Z_4_1 1.38 1.65 5.200000e-01
## part_00_density_Z_7_2 1.58 2.08 5.800000e-01
## part_00_density_Z_4_0 1.23 1.08 3.200000e-01
## part_02_shape_segments_count 22.85 748.45 2.782000e+01
## part_02_density_segments_count 22.85 748.45 2.782000e+01
## part_02_volume 2.80 9.11 7.000000e-01
## part_02_electrons 2.60 7.81 4.600000e-01
## part_02_mean 3.69 26.51 1.000000e-02
## part_02_std 6.96 76.04 1.000000e-02
## part_02_max 6.10 60.05 4.000000e-02
## part_02_max_over_std 3.20 17.97 2.000000e-01
## part_02_skewness 6.98 77.82 1.000000e-02
## part_02_parts 4.08 34.35 2.000000e-02
## part_02_shape_O3 6.34 48.61 6.977872e+04
## part_02_shape_O4 10.10 119.79 1.995674e+11
## part_02_shape_O5 13.21 210.13 1.274955e+17
## part_02_shape_FL 12.58 186.62 2.005308e+14
## part_02_shape_O3_norm 9.57 201.44 1.000000e-02
## part_02_shape_O4_norm 5.53 51.43 0.000000e+00
## part_02_shape_O5_norm 7.31 71.91 0.000000e+00
## part_02_shape_FL_norm 22.04 605.64 3.000000e-02
## part_02_shape_I1 9.00 89.66 1.267729e+08
## part_02_shape_I2 25.66 809.84 6.146722e+17
## part_02_shape_I3 12.57 174.96 5.628246e+18
## part_02_shape_I4 14.57 250.08 1.448126e+14
## part_02_shape_I5 17.36 339.46 1.139600e+14
## part_02_shape_I6 11.36 140.36 2.183627e+15
## part_02_shape_I1_norm 31.49 1211.23 1.300000e-01
## part_02_shape_I2_norm 38.28 1599.98 5.600000e-01
## part_02_shape_I3_norm 38.97 1641.44 2.668000e+01
## part_02_shape_I4_norm 24.89 754.03 3.000000e-02
## part_02_shape_I5_norm 26.05 816.02 3.000000e-02
## part_02_shape_I6_norm 38.37 1606.53 1.210000e+00
## part_02_shape_M000 2.75 8.92 8.692000e+01
## part_02_shape_CI -0.29 27.52 1.100000e-01
## part_02_shape_E3_E1 0.83 -0.18 0.000000e+00
## part_02_shape_E2_E1 0.18 -1.05 1.000000e-02
## part_02_shape_E3_E2 -0.32 -0.89 1.000000e-02
## part_02_shape_sqrt_E1 1.76 3.60 1.300000e-01
## part_02_shape_sqrt_E2 1.48 2.04 6.000000e-02
## part_02_shape_sqrt_E3 1.36 2.26 3.000000e-02
## part_02_density_O3 6.35 48.69 4.226018e+04
## part_02_density_O4 9.80 116.86 7.346458e+10
## part_02_density_O5 14.11 270.89 2.873846e+16
## part_02_density_FL 10.87 139.51 7.856756e+13
## part_02_density_O3_norm 16.62 467.73 2.000000e-02
## part_02_density_O4_norm 9.71 157.85 1.000000e-02
## part_02_density_O5_norm 10.17 158.62 0.000000e+00
## part_02_density_FL_norm 24.89 719.52 1.400000e-01
## part_02_density_I1 8.93 87.52 7.644961e+07
## part_02_density_I2 19.68 500.29 1.645651e+17
## part_02_density_I3 12.28 166.09 2.019517e+18
## part_02_density_I4 13.94 229.41 6.119866e+13
## part_02_density_I5 17.34 336.99 5.317663e+13
## part_02_density_I6 11.66 147.16 8.248633e+14
## part_02_density_I1_norm 35.66 1444.68 6.200000e-01
## part_02_density_I2_norm 38.99 1642.23 1.391000e+01
## part_02_density_I3_norm 39.02 1644.34 6.680700e+02
## part_02_density_I4_norm 24.34 682.26 1.500000e-01
## part_02_density_I5_norm 23.69 644.59 1.600000e-01
## part_02_density_I6_norm 38.70 1625.27 1.352000e+01
## part_02_density_M000 2.54 7.63 5.656000e+01
## part_02_density_CI -0.26 23.46 1.200000e-01
## part_02_density_E3_E1 0.81 -0.24 0.000000e+00
## part_02_density_E2_E1 0.17 -1.07 1.000000e-02
## part_02_density_E3_E2 -0.34 -0.89 1.000000e-02
## part_02_density_sqrt_E1 1.77 3.56 1.300000e-01
## part_02_density_sqrt_E2 1.57 2.38 6.000000e-02
## part_02_density_sqrt_E3 1.49 2.86 3.000000e-02
## part_02_shape_Z_7_3 1.69 2.68 6.900000e-01
## part_02_shape_Z_0_0 1.36 1.76 3.200000e-01
## part_02_shape_Z_7_0 2.09 4.96 3.200000e-01
## part_02_shape_Z_7_1 1.76 2.94 4.900000e-01
## part_02_shape_Z_3_0 1.68 2.93 2.400000e-01
## part_02_shape_Z_5_2 1.63 2.47 5.500000e-01
## part_02_shape_Z_6_1 1.56 2.26 5.500000e-01
## part_02_shape_Z_3_1 1.60 2.52 3.600000e-01
## part_02_shape_Z_6_0 1.72 2.83 2.900000e-01
## part_02_shape_Z_2_1 1.53 2.42 5.200000e-01
## part_02_shape_Z_6_3 1.66 2.94 7.900000e-01
## part_02_shape_Z_2_0 1.32 1.55 3.800000e-01
## part_02_shape_Z_6_2 1.63 2.73 7.200000e-01
## part_02_shape_Z_5_0 1.75 3.06 3.200000e-01
## part_02_shape_Z_5_1 1.65 2.53 4.700000e-01
## part_02_shape_Z_4_2 1.60 2.75 6.800000e-01
## part_02_shape_Z_1_0 0.86 0.93 1.000000e-02
## part_02_shape_Z_4_1 1.52 2.28 5.900000e-01
## part_02_shape_Z_7_2 1.69 2.58 6.200000e-01
## part_02_shape_Z_4_0 1.45 1.91 3.400000e-01
## part_02_density_Z_7_3 1.75 2.84 5.800000e-01
## part_02_density_Z_0_0 1.20 1.17 2.700000e-01
## part_02_density_Z_7_0 2.11 4.77 2.900000e-01
## part_02_density_Z_7_1 1.82 3.14 4.300000e-01
## part_02_density_Z_3_0 1.82 3.54 2.000000e-01
## part_02_density_Z_5_2 1.68 2.65 4.500000e-01
## part_02_density_Z_6_1 1.40 1.50 4.800000e-01
## part_02_density_Z_3_1 1.72 3.12 2.900000e-01
## part_02_density_Z_6_0 1.58 2.09 2.800000e-01
## part_02_density_Z_2_1 1.38 1.82 4.200000e-01
## part_02_density_Z_6_3 1.52 2.14 6.500000e-01
## part_02_density_Z_2_0 1.14 0.88 3.200000e-01
## part_02_density_Z_6_2 1.47 1.87 6.000000e-01
## part_02_density_Z_5_0 1.83 3.30 2.800000e-01
## part_02_density_Z_5_1 1.70 2.73 3.900000e-01
## part_02_density_Z_4_2 1.46 2.06 5.500000e-01
## part_02_density_Z_1_0 0.84 0.86 1.000000e-02
## part_02_density_Z_4_1 1.37 1.63 4.900000e-01
## part_02_density_Z_7_2 1.76 2.80 5.300000e-01
## part_02_density_Z_4_0 1.28 1.14 3.100000e-01
## part_step_FoFc_std_min NaN NaN 0.000000e+00
## part_step_FoFc_std_max NaN NaN 0.000000e+00
## part_step_FoFc_std_step NaN NaN 0.000000e+003 Analysis
3.0.1 Choose top 50 ligands, number of examples per class
top50 <- data %>%
group_by(!!treat_string_as_col(attrib.target_class)) %>%
summarize(numberOfExamples = n()) %>%
arrange(desc(numberOfExamples)) %>%
head(noTopClasses)
prettyTable(top50).topClasses<-unlist(top50[,attrib.target_class],use.names = FALSE)
data <- data %>% filter( !!treat_string_as_col(attrib.target_class) %in% .topClasses )3.0.2 Split data to trainData and labels
data.train <- data %>% select_(.dots=c(attrib.exp_02,setdiff(colnames(data),c(attrib.exp_01,attrib.empty,attrib.target_class,attrib.illegal,attrib.local, attrib.dict))))
.labels <- data %>% select_(.dots=c(attrib.target_class)) %>% droplevels()
data.labels <- .labels[,attrib.target_class]3.0.3 Remove zero variantion
zv <- apply(data.train, 2, function(x) length(unique(x)) == 1)
data.train <- data.train[, !zv]3.0.4 Correlation
Calculate correlation
correlation <- cor(data.train,method="spearman")
correlation.melted <- melt(correlation)Correlation on heat map looks like chart below:
3.0.5 Distribution of atoms nad electrons
3.0.6 Analyze part_01 parameters
To explore information hidden in structure of ligand preview distribution of values.
### The 10 most incompatible classes I understand by incmpatible sum(abs(local,dict))4 Machine Learning
4.1 Predict number of electrons or atoms with regression
## [1] FALSE
## [1] "dict_atom_non_h_count RMSE= 0.329438609784644"
## [1] "dict_atom_non_h_count RSquared= 0.999455601324523"
## [1] FALSE
## [1] "dict_atom_non_h_electron_sum RMSE= 0.684464182822782"
## [1] "dict_atom_non_h_electron_sum RSquared= 0.999951182309883"4.2 Predict ligand name
4.2.2 Remove zero var attributes
zeroVarNames<-nearZeroVar(data.train,names=TRUE,foreach=TRUE,allowParallel=TRUE)
data.train <- data.train %>% select_(.dots=setdiff(colnames(data.train),zeroVarNames))4.2.3 Training
partition<-0.8
inTraining <- createDataPartition(y = data.labels,p=partition, list=FALSE )
training <- data.train[inTraining,]
ytraining <- data.labels[inTraining]
testing <- data.train[-inTraining,]
ytesting <- data.labels[-inTraining]
folds<-ncol(training)
cvIndex <- createFolds(factor(ytraining), folds, returnTrain = TRUE)
ctrl <- trainControl(index = cvIndex,
method = 'repeatedcv',
number = folds/2,
allowParallel=TRUE,
verboseIter=FALSE,
returnData = FALSE,
repeats = 2
)
grid <- expand.grid(
mtry = seq(1,floor(sqrt(folds)),by=1)
)
fit <- train( x = training,
y = ytraining,
method="parRF",
preProcess = c("scale", "center"),
trControl = ctrl,
metric="Accuracy",
maximize = TRUE,
tuneGrid=grid,
importance=TRUE,
ntree=50
)## Warning: executing %dopar% sequentially: no parallel backend registered print(fit)## Parallel Random Forest
##
## Pre-processing: scaled (17), centered (17)
## Resampling: Cross-Validated (8.5 fold, repeated 2 times)
## Summary of sample sizes: 1122, 1124, 1122, 1121, 1123, 1123, ...
## Resampling results across tuning parameters:
##
## mtry Accuracy Kappa
## 1 0.3504586 0.2718319
## 2 0.6105732 0.5800419
## 3 0.6917876 0.6703759
## 4 0.7654673 0.7499521
##
## Accuracy was used to select the optimal model using the largest value.
## The final value used for the model was mtry = 4.4.2.4 Predict
rfClasses <- predict(fit, testing)
confusionMatrix(data = rfClasses, ytesting)## Confusion Matrix and Statistics
##
## Reference
## Prediction 34J 3PH 8PH ACT ACY ADP ATP BA BGM BR C8E CA CD CIT CL CU DLE
## 34J 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## 3PH 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## 8PH 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## ACT 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## ACY 0 0 0 3 3 0 0 0 0 0 0 0 0 0 0 0 0
## ADP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## ATP 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0
## BA 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
## BGM 1 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0
## BR 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0
## C8E 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0
## CA 0 0 0 0 0 0 0 0 0 0 0 7 0 0 0 0 0
## CD 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
## CIT 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## CL 0 0 0 1 0 0 0 0 0 0 0 0 0 0 10 0 0
## CU 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## DLE 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1
## EDO 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0
## EPE 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## FAD 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## FE 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## FHO 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## FMN 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## FMT 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## GDP 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0
## GLC 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## GOL 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## GSH 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## HEC 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## HEM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## IOD 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
## K 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0
## MAN 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## MG 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## MLY 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## MMC 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## MN 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0
## MPG 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## NA 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## NAD 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## NAG 0 0 0 0 0 0 0 0 1 0 0 0 0 2 0 0 0
## NAP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## NI 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## PEG 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## PLP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## PO4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## PVE 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## SO4 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0
## TSB 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## ZN 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0
## Reference
## Prediction EDO EPE FAD FE FHO FMN FMT GDP GLC GOL GSH HEC HEM IOD K MAN
## 34J 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## 3PH 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## 8PH 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## ACT 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## ACY 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
## ADP 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## ATP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## BA 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0
## BGM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## BR 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## C8E 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## CA 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0
## CD 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## CIT 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## CL 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0
## CU 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## DLE 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## EDO 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## EPE 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## FAD 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0
## FE 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0
## FHO 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0
## FMN 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## FMT 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0
## GDP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## GLC 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0
## GOL 1 0 0 0 0 0 0 0 0 23 0 0 0 0 0 0
## GSH 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0
## HEC 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0
## HEM 0 0 0 0 0 0 0 0 0 0 0 1 21 0 0 0
## IOD 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## K 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 0
## MAN 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## MG 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## MLY 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## MMC 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## MN 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## MPG 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0
## NA 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## NAD 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## NAG 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 1
## NAP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## NI 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## PEG 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## PLP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## PO4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## PVE 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## SO4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## TSB 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## ZN 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## Reference
## Prediction MG MLY MMC MN MPG NA NAD NAG NAP NI PEG PLP PO4 PVE SO4 TSB ZN
## 34J 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## 3PH 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## 8PH 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
## ACT 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1
## ACY 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## ADP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## ATP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## BA 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## BGM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## BR 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## C8E 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0
## CA 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## CD 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## CIT 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## CL 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## CU 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0
## DLE 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## EDO 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## EPE 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## FAD 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## FE 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## FHO 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## FMN 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## FMT 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## GDP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## GLC 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## GOL 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
## GSH 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## HEC 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## HEM 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0
## IOD 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## K 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0
## MAN 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## MG 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## MLY 0 6 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0
## MMC 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
## MN 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0
## MPG 0 0 0 0 2 0 0 0 0 0 0 0 0 1 0 0 0
## NA 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0
## NAD 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## NAG 0 0 1 0 0 0 0 20 0 0 0 0 0 0 0 0 0
## NAP 0 0 0 0 0 0 1 0 3 0 0 0 0 0 0 0 0
## NI 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## PEG 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0
## PLP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## PO4 0 0 0 0 0 0 0 0 0 0 0 0 8 0 0 0 0
## PVE 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
## SO4 0 0 0 0 0 0 0 0 0 0 2 1 0 0 41 0 0
## TSB 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0
## ZN 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13
##
## Overall Statistics
##
## Accuracy : 0.8132
## 95% CI : (0.7618, 0.8576)
## No Information Rate : 0.1538
## P-Value [Acc > NIR] : < 2.2e-16
##
## Kappa : 0.8004
## Mcnemar's Test P-Value : NA
##
## Statistics by Class:
##
## Class: 34J Class: 3PH Class: 8PH Class: ACT
## Sensitivity 0.000000 1.000000 0.75000 0.000000
## Specificity 1.000000 1.000000 0.99628 0.996269
## Pos Pred Value NaN 1.000000 0.75000 0.000000
## Neg Pred Value 0.996337 1.000000 0.99628 0.981618
## Prevalence 0.003663 0.007326 0.01465 0.018315
## Detection Rate 0.000000 0.007326 0.01099 0.000000
## Detection Prevalence 0.000000 0.007326 0.01465 0.003663
## Balanced Accuracy 0.500000 1.000000 0.87314 0.498134
## Class: ACY Class: ADP Class: ATP Class: BA Class: BGM
## Sensitivity 0.75000 0.000000 1.000000 0.500000 0.80000
## Specificity 0.98513 0.996310 1.000000 0.996310 0.99627
## Pos Pred Value 0.42857 0.000000 1.000000 0.500000 0.80000
## Neg Pred Value 0.99624 0.992647 1.000000 0.996310 0.99627
## Prevalence 0.01465 0.007326 0.003663 0.007326 0.01832
## Detection Rate 0.01099 0.000000 0.003663 0.003663 0.01465
## Detection Prevalence 0.02564 0.003663 0.003663 0.007326 0.01832
## Balanced Accuracy 0.86757 0.498155 1.000000 0.748155 0.89813
## Class: BR Class: C8E Class: CA Class: CD Class: CIT
## Sensitivity 1.000000 1.000000 0.77778 0.200000 0.000000
## Specificity 1.000000 0.992620 0.99621 1.000000 1.000000
## Pos Pred Value 1.000000 0.500000 0.87500 1.000000 NaN
## Neg Pred Value 1.000000 1.000000 0.99245 0.985294 0.992674
## Prevalence 0.003663 0.007326 0.03297 0.018315 0.007326
## Detection Rate 0.003663 0.007326 0.02564 0.003663 0.000000
## Detection Prevalence 0.003663 0.014652 0.02930 0.003663 0.000000
## Balanced Accuracy 1.000000 0.996310 0.88699 0.600000 0.500000
## Class: CL Class: CU Class: DLE Class: EDO Class: EPE
## Sensitivity 1.00000 0.000000 1.000000 0.87500 0.500000
## Specificity 0.99240 0.996324 1.000000 0.99245 1.000000
## Pos Pred Value 0.83333 0.000000 1.000000 0.77778 1.000000
## Neg Pred Value 1.00000 0.996324 1.000000 0.99621 0.996324
## Prevalence 0.03663 0.003663 0.003663 0.02930 0.007326
## Detection Rate 0.03663 0.000000 0.003663 0.02564 0.003663
## Detection Prevalence 0.04396 0.003663 0.003663 0.03297 0.003663
## Balanced Accuracy 0.99620 0.498162 1.000000 0.93373 0.750000
## Class: FAD Class: FE Class: FHO Class: FMN Class: FMT
## Sensitivity 1.000000 1.000000 1.000000 0.000000 0.666667
## Specificity 1.000000 1.000000 1.000000 1.000000 1.000000
## Pos Pred Value 1.000000 1.000000 1.000000 NaN 1.000000
## Neg Pred Value 1.000000 1.000000 1.000000 0.996337 0.996310
## Prevalence 0.007326 0.003663 0.003663 0.003663 0.010989
## Detection Rate 0.007326 0.003663 0.003663 0.000000 0.007326
## Detection Prevalence 0.007326 0.003663 0.003663 0.000000 0.007326
## Balanced Accuracy 1.000000 1.000000 1.000000 0.500000 0.833333
## Class: GDP Class: GLC Class: GOL Class: GSH
## Sensitivity 0.000000 1.00000 1.00000 0.500000
## Specificity 0.992647 1.00000 0.99200 1.000000
## Pos Pred Value 0.000000 1.00000 0.92000 1.000000
## Neg Pred Value 0.996310 1.00000 1.00000 0.996324
## Prevalence 0.003663 0.01099 0.08425 0.007326
## Detection Rate 0.000000 0.01099 0.08425 0.003663
## Detection Prevalence 0.007326 0.01099 0.09158 0.003663
## Balanced Accuracy 0.496324 1.00000 0.99600 0.750000
## Class: HEC Class: HEM Class: IOD Class: K Class: MAN
## Sensitivity 0.666667 0.95455 0.000000 0.71429 0.000000
## Specificity 0.996296 0.99203 0.996324 0.99248 1.000000
## Pos Pred Value 0.666667 0.91304 0.000000 0.71429 NaN
## Neg Pred Value 0.996296 0.99600 0.996324 0.99248 0.996337
## Prevalence 0.010989 0.08059 0.003663 0.02564 0.003663
## Detection Rate 0.007326 0.07692 0.000000 0.01832 0.000000
## Detection Prevalence 0.010989 0.08425 0.003663 0.02564 0.000000
## Balanced Accuracy 0.831481 0.97329 0.498162 0.85338 0.500000
## Class: MG Class: MLY Class: MMC Class: MN Class: MPG
## Sensitivity 1.00000 1.00000 0.000000 0.333333 0.500000
## Specificity 1.00000 0.99251 0.996324 0.996296 0.988848
## Pos Pred Value 1.00000 0.75000 0.000000 0.500000 0.400000
## Neg Pred Value 1.00000 1.00000 0.996324 0.992620 0.992537
## Prevalence 0.05128 0.02198 0.003663 0.010989 0.014652
## Detection Rate 0.05128 0.02198 0.000000 0.003663 0.007326
## Detection Prevalence 0.05128 0.02930 0.003663 0.007326 0.018315
## Balanced Accuracy 1.00000 0.99625 0.498162 0.664815 0.744424
## Class: NA Class: NAD Class: NAG Class: NAP Class: NI
## Sensitivity 1.00000 0.000000 0.86957 1.00000 0.000000
## Specificity 1.00000 1.000000 0.97200 0.99630 1.000000
## Pos Pred Value 1.00000 NaN 0.74074 0.75000 NaN
## Neg Pred Value 1.00000 0.992674 0.98780 1.00000 0.996337
## Prevalence 0.01832 0.007326 0.08425 0.01099 0.003663
## Detection Rate 0.01832 0.000000 0.07326 0.01099 0.000000
## Detection Prevalence 0.01832 0.000000 0.09890 0.01465 0.000000
## Balanced Accuracy 1.00000 0.500000 0.92078 0.99815 0.500000
## Class: PEG Class: PLP Class: PO4 Class: PVE
## Sensitivity 0.500000 0.000000 0.88889 0.000000
## Specificity 1.000000 1.000000 1.00000 1.000000
## Pos Pred Value 1.000000 NaN 1.00000 NaN
## Neg Pred Value 0.992620 0.996337 0.99623 0.996337
## Prevalence 0.014652 0.003663 0.03297 0.003663
## Detection Rate 0.007326 0.000000 0.02930 0.000000
## Detection Prevalence 0.007326 0.000000 0.02930 0.000000
## Balanced Accuracy 0.750000 0.500000 0.94444 0.500000
## Class: SO4 Class: TSB Class: ZN
## Sensitivity 0.9762 1.000000 0.92857
## Specificity 0.9697 1.000000 0.99228
## Pos Pred Value 0.8542 1.000000 0.86667
## Neg Pred Value 0.9956 1.000000 0.99612
## Prevalence 0.1538 0.007326 0.05128
## Detection Rate 0.1502 0.007326 0.04762
## Detection Prevalence 0.1758 0.007326 0.05495
## Balanced Accuracy 0.9729 1.000000 0.960424.2.5 Accuracy
print(ggplot(fit) + ggtitle("Accurency ligands prediction")+ theme_bw())